Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:45:21 UTC

Update Date

2021-09-26 23:07:23 UTC

HMDB ID

HMDB0253860

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide

Description

N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1. Based on a literature review a small amount of articles have been published on N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[[3-[(2s)-2-hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112114452D          

 35 37  0  0  0  0            999 V2000
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END

HMDB0253860
     RDKit          3D
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]prop...
 66 68  0  0  0  0  0  0  0  0999 V2000
    7.9693    3.3164   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562    1.8782   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    1.1022   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299    1.4331   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    0.0403    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -0.7282   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483   -1.4913   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -2.2045   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885   -2.1669   -1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -1.4176   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.3471    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -2.0832   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -1.9009    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -2.6568   -0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.1495    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -1.9791    2.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -2.6755    2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -2.5034    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -1.1235    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.6454    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.6373    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    1.5075    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.8265    1.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    3.5394   -0.2133 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0019    3.5950   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    4.9395   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038    2.5779   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7263    2.8758   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561    2.1263   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5308    1.0339   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    0.7396   -2.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    1.4908   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.0431    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -0.2618    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -0.7044    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    3.7833   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    3.4112   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551    3.7739   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    2.1076    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   -0.0949    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   -0.3356   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558   -1.5343   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.8041   -2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600   -2.7067   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.7529   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -3.1584   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.8070   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -2.1562   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -3.2163    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -1.5278    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -1.1485    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -3.8064    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -2.4649    3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -2.8799    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -3.1662    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -1.3338    3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.0096    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    3.3823    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827    3.7312    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777    2.3874   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3643    0.4520   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150   -0.0962   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    1.2673   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    1.7044   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.5736   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -0.1103    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
 10 35  2  0
 35  6  1  0
 34 19  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
M  END


  Mrv1652309112114452D          

 35 37  0  0  0  0            999 V2000
   -9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -9.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -7.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253860

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NCC1=CC(OCC(O)CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O5S/c1-20(30)28-17-22-6-5-7-25(16-22)34-19-24(31)18-27-15-14-21-10-12-23(13-11-21)29-35(32,33)26-8-3-2-4-9-26/h2-13,16,24,27,29,31H,14-15,17-19H2,1H3,(H,28,30)

> <INCHI_KEY>
AWIONHVPTYTSHZ-UHFFFAOYSA-N

> <FORMULA>
C26H31N3O5S

> <MOLECULAR_WEIGHT>
497.61

> <EXACT_MASS>
497.198442284

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
55.002115634950655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[3-(3-{[2-(4-benzenesulfonamidophenyl)ethyl]amino}-2-hydroxypropoxy)phenyl]methyl}acetamide

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
1.310152238394243

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.067681197996041

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9854930659837455

> <JCHEM_PKA_STRONGEST_BASIC>
9.354270348371784

> <JCHEM_POLAR_SURFACE_AREA>
116.76

> <JCHEM_REFRACTIVITY>
135.3251

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(3-{[2-(4-benzenesulfonamidophenyl)ethyl]amino}-2-hydroxypropoxy)phenyl]methyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253860
     RDKit          3D
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]prop...
 66 68  0  0  0  0  0  0  0  0999 V2000
    7.9693    3.3164   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562    1.8782   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    1.1022   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299    1.4331   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    0.0403    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -0.7282   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483   -1.4913   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -2.2045   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885   -2.1669   -1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -1.4176   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.3471    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -2.0832   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -1.9009    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -2.6568   -0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.1495    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -1.9791    2.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -2.6755    2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -2.5034    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -1.1235    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.6454    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.6373    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    1.5075    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.8265    1.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    3.5394   -0.2133 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0019    3.5950   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    4.9395   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038    2.5779   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7263    2.8758   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561    2.1263   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5308    1.0339   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    0.7396   -2.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    1.4908   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.0431    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -0.2618    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -0.7044    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    3.7833   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    3.4112   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551    3.7739   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    2.1076    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   -0.0949    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   -0.3356   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558   -1.5343   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.8041   -2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600   -2.7067   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.7529   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -3.1584   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.8070   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -2.1562   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -3.2163    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -1.5278    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -1.1485    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -3.8064    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -2.4649    3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -2.8799    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -3.1662    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -1.3338    3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.0096    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    3.3823    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827    3.7312    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777    2.3874   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3643    0.4520   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150   -0.0962   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    1.2673   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    1.7044   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.5736   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -0.1103    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
 10 35  2  0
 35  6  1  0
 34 19  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0     -14.670 -14.630   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.667 -13.860   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.335 -16.940   0.000  0.00  0.00           N+0
HETATM   26  S   UNK     0       6.668 -16.170   0.000  0.00  0.00           S+0
HETATM   27  O   UNK     0       7.438 -17.504   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.898 -14.836   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   14                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

COMPND    HMDB0253860
HETATM    1  C1  UNL     1       7.969   3.316  -1.726  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.056   1.878  -1.322  1.00  0.00           C  
HETATM    3  O1  UNL     1       8.533   1.102  -2.185  1.00  0.00           O  
HETATM    4  N1  UNL     1       7.630   1.433  -0.057  1.00  0.00           N  
HETATM    5  C3  UNL     1       7.718   0.040   0.323  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.621  -0.728  -0.348  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.848  -1.491  -1.469  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.864  -2.205  -2.109  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.589  -2.167  -1.624  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.298  -1.418  -0.500  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.007  -1.347   0.035  1.00  0.00           O  
HETATM   12  C9  UNL     1       2.003  -2.083  -0.629  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.649  -1.901   0.071  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.233  -2.657  -0.658  1.00  0.00           O  
HETATM   15  C11 UNL     1       0.754  -2.149   1.519  1.00  0.00           C  
HETATM   16  N2  UNL     1      -0.252  -1.979   2.432  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.413  -2.676   2.642  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.542  -2.503   1.699  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.064  -1.124   1.592  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.035  -0.645   2.482  1.00  0.00           C  
HETATM   21  C16 UNL     1      -4.518   0.637   2.355  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.088   1.508   1.369  1.00  0.00           C  
HETATM   23  N3  UNL     1      -4.610   2.827   1.265  1.00  0.00           N  
HETATM   24  S1  UNL     1      -5.095   3.539  -0.213  1.00  0.00           S  
HETATM   25  O4  UNL     1      -4.002   3.595  -1.218  1.00  0.00           O  
HETATM   26  O5  UNL     1      -5.602   4.940  -0.006  1.00  0.00           O  
HETATM   27  C18 UNL     1      -6.404   2.578  -0.869  1.00  0.00           C  
HETATM   28  C19 UNL     1      -7.726   2.876  -0.571  1.00  0.00           C  
HETATM   29  C20 UNL     1      -8.756   2.126  -1.080  1.00  0.00           C  
HETATM   30  C21 UNL     1      -8.531   1.034  -1.916  1.00  0.00           C  
HETATM   31  C22 UNL     1      -7.222   0.740  -2.211  1.00  0.00           C  
HETATM   32  C23 UNL     1      -6.191   1.491  -1.702  1.00  0.00           C  
HETATM   33  C24 UNL     1      -3.135   1.043   0.492  1.00  0.00           C  
HETATM   34  C25 UNL     1      -2.643  -0.262   0.621  1.00  0.00           C  
HETATM   35  C26 UNL     1       5.328  -0.704   0.125  1.00  0.00           C  
HETATM   36  H1  UNL     1       7.142   3.783  -1.152  1.00  0.00           H  
HETATM   37  H2  UNL     1       7.695   3.411  -2.798  1.00  0.00           H  
HETATM   38  H3  UNL     1       8.955   3.774  -1.548  1.00  0.00           H  
HETATM   39  H4  UNL     1       7.239   2.108   0.635  1.00  0.00           H  
HETATM   40  H5  UNL     1       7.735  -0.095   1.411  1.00  0.00           H  
HETATM   41  H6  UNL     1       8.695  -0.336  -0.081  1.00  0.00           H  
HETATM   42  H7  UNL     1       7.856  -1.534  -1.868  1.00  0.00           H  
HETATM   43  H8  UNL     1       6.048  -2.804  -2.992  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.760  -2.707  -2.080  1.00  0.00           H  
HETATM   45  H10 UNL     1       1.945  -1.753  -1.668  1.00  0.00           H  
HETATM   46  H11 UNL     1       2.260  -3.158  -0.504  1.00  0.00           H  
HETATM   47  H12 UNL     1       0.430  -0.807  -0.090  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.646  -2.156  -1.405  1.00  0.00           H  
HETATM   49  H14 UNL     1       1.229  -3.216   1.608  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.666  -1.528   1.907  1.00  0.00           H  
HETATM   51  H16 UNL     1      -0.106  -1.148   3.101  1.00  0.00           H  
HETATM   52  H17 UNL     1      -1.165  -3.806   2.727  1.00  0.00           H  
HETATM   53  H18 UNL     1      -1.769  -2.465   3.713  1.00  0.00           H  
HETATM   54  H19 UNL     1      -2.309  -2.880   0.707  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.385  -3.166   2.151  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.361  -1.334   3.245  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.280   1.010   3.055  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.698   3.382   2.139  1.00  0.00           H  
HETATM   59  H24 UNL     1      -7.883   3.731   0.084  1.00  0.00           H  
HETATM   60  H25 UNL     1      -9.778   2.387  -0.826  1.00  0.00           H  
HETATM   61  H26 UNL     1      -9.364   0.452  -2.309  1.00  0.00           H  
HETATM   62  H27 UNL     1      -7.015  -0.096  -2.854  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.140   1.267  -1.928  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.779   1.704  -0.292  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.903  -0.574  -0.104  1.00  0.00           H  
HETATM   66  H31 UNL     1       5.124  -0.110   1.006  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    3    4
CONECT    4    5   39
CONECT    5    6   40   41
CONECT    6    7    7   35
CONECT    7    8   42
CONECT    8    9    9   43
CONECT    9   10   44
CONECT   10   11   35   35
CONECT   11   12
CONECT   12   13   45   46
CONECT   13   14   15   47
CONECT   14   48
CONECT   15   16   49   50
CONECT   16   17   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   20   34
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   23   33
CONECT   23   24   58
CONECT   24   25   25   26   26
CONECT   24   27
CONECT   27   28   28   32
CONECT   28   29   59
CONECT   29   30   30   60
CONECT   30   31   61
CONECT   31   32   32   62
CONECT   32   63
CONECT   33   34   34   64
CONECT   34   65
CONECT   35   66
END

HMDB0253860
     RDKit          3D
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]prop...
 66 68  0  0  0  0  0  0  0  0999 V2000
    7.9693    3.3164   -1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0562    1.8782   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5329    1.1022   -2.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6299    1.4331   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    0.0403    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -0.7282   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8483   -1.4913   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8635   -2.2045   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885   -2.1669   -1.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -1.4176   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065   -1.3471    0.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -2.0832   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -1.9009    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333   -2.6568   -0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.1495    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520   -1.9791    2.4320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132   -2.6755    2.6424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -2.5034    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0643   -1.1235    1.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0350   -0.6454    2.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5185    0.6373    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    1.5075    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6096    2.8265    1.2647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0953    3.5394   -0.2133 S   0  0  0  0  0  6  0  0  0  0  0  0
   -4.0019    3.5950   -1.2185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6021    4.9395   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4038    2.5779   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7263    2.8758   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561    2.1263   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5308    1.0339   -1.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223    0.7396   -2.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911    1.4908   -1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1349    1.0431    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -0.2618    0.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3278   -0.7044    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1416    3.7833   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    3.4112   -2.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9551    3.7739   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    2.1076    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   -0.0949    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6949   -0.3356   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8558   -1.5343   -1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479   -2.8041   -2.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600   -2.7067   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.7529   -1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -3.1584   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.8070   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -2.1562   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -3.2163    1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657   -1.5278    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -1.1485    3.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646   -3.8064    2.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -2.4649    3.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -2.8799    0.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3849   -3.1662    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3611   -1.3338    3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2800    1.0096    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6979    3.3823    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8827    3.7312    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777    2.3874   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3643    0.4520   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0150   -0.0962   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399    1.2673   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788    1.7044   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -0.5736   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1237   -0.1103    1.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  2  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
 10 35  2  0
 35  6  1  0
 34 19  1  0
 32 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 21 57  1  0
 23 58  1  0
 28 59  1  0
 29 60  1  0
 30 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulphonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide	Generator

Chemical Formula

C₂₆H₃₁N₃O₅S

Average Molecular Weight

497.61

Monoisotopic Molecular Weight

497.198442284

IUPAC Name

N-{[3-(3-{[2-(4-benzenesulfonamidophenyl)ethyl]amino}-2-hydroxypropoxy)phenyl]methyl}acetamide

Traditional Name

N-{[3-(3-{[2-(4-benzenesulfonamidophenyl)ethyl]amino}-2-hydroxypropoxy)phenyl]methyl}acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NCC1=CC(OCC(O)CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)=CC=C1

InChI Identifier

InChI=1S/C26H31N3O5S/c1-20(30)28-17-22-6-5-7-25(16-22)34-19-24(31)18-27-15-14-21-10-12-23(13-11-21)29-35(32,33)26-8-3-2-4-9-26/h2-13,16,24,27,29,31H,14-15,17-19H2,1H3,(H,28,30)

InChI Key

AWIONHVPTYTSHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Sulfanilides

Direct Parent

Sulfanilides

Alternative Parents

Substituents

Benzenesulfonamide
Sulfanilide
Phenethylamine
Benzenesulfonyl group
Phenoxy compound
Phenol ether
Alkyl aryl ether
Aralkylamine
Organosulfonic acid amide
Acetamide
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Secondary alcohol
Secondary carboxylic acid amide
Ether
Secondary aliphatic amine
Carboxylic acid derivative
Secondary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Amine
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.53	ALOGPS
logP	1.31	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.99	ChemAxon
pKa (Strongest Basic)	9.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	135.33 m³·mol⁻¹	ChemAxon
Polarizability	55 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	206.88	30932474
DeepCCS	[M-H]-	204.522	30932474
DeepCCS	[M-2H]-	237.406	30932474
DeepCCS	[M+Na]+	213.274	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide	CC(=O)NCC1=CC(OCC(O)CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)=CC=C1	6024.6	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide	CC(=O)NCC1=CC(OCC(O)CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)=CC=C1	4355.8	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide	CC(=O)NCC1=CC(OCC(O)CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)=CC=C1	4427.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C)=C1)[Si](C)(C)C	4362.3	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C)=C1)[Si](C)(C)C	3840.8	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C)=C1)[Si](C)(C)C	5313.8	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #2	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1	4623.1	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #2	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1	3827.2	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #2	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1	5455.0	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C)=C1	4358.3	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C)=C1	3791.4	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C)=C1	5358.9	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)=C1)[Si](C)(C)C	4427.2	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)=C1)[Si](C)(C)C	3972.5	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)=C1)[Si](C)(C)C	5478.1	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #5	CC(=O)N(CC1=CC=CC(OCC(O)CNCCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)=C1)[Si](C)(C)C	4216.0	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #5	CC(=O)N(CC1=CC=CC(OCC(O)CNCCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)=C1)[Si](C)(C)C	3875.6	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #5	CC(=O)N(CC1=CC=CC(OCC(O)CNCCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)=C1)[Si](C)(C)C	5394.3	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #6	CC(=O)NCC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)=C1	4426.7	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #6	CC(=O)NCC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)=C1	3895.8	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TMS,isomer #6	CC(=O)NCC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)=C1	5509.4	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	4402.5	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	3894.7	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	5114.8	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #2	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C)=C1)[Si](C)(C)C	4133.9	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #2	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C)=C1)[Si](C)(C)C	3864.2	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #2	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C)=C1)[Si](C)(C)C	5048.5	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1	4383.8	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1	3873.7	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1	5178.0	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)=C1)[Si](C)(C)C	4225.1	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)=C1)[Si](C)(C)C	3986.9	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)=C1)[Si](C)(C)C	5191.9	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,4TMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	4226.0	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,4TMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	3943.8	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,4TMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CN(CCC2=CC=C(N([Si](C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C)O[Si](C)(C)C)=C1)[Si](C)(C)C	4894.9	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4787.8	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4210.9	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5293.2	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #2	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	5100.0	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #2	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	4193.8	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #2	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	5426.8	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C(C)(C)C)=C1	4852.3	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C(C)(C)C)=C1	4193.6	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C(C)(C)C)=C1	5303.2	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4881.1	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4249.1	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5442.2	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #5	CC(=O)N(CC1=CC=CC(OCC(O)CNCCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)=C1)[Si](C)(C)C(C)(C)C	4718.9	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #5	CC(=O)N(CC1=CC=CC(OCC(O)CNCCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)=C1)[Si](C)(C)C(C)(C)C	4195.6	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #5	CC(=O)N(CC1=CC=CC(OCC(O)CNCCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)=C1)[Si](C)(C)C(C)(C)C	5334.2	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #6	CC(=O)NCC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1	4960.4	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #6	CC(=O)NCC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1	4216.5	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,2TBDMS,isomer #6	CC(=O)NCC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1	5444.0	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5019.1	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4401.9	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #1	CC(=O)N(CC1=CC=CC(OCC(CN(CCC2=CC=C(NS(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5131.2	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #2	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4791.2	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #2	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4435.8	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #2	CC(=O)N(CC1=CC=CC(OCC(CNCCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)O[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5033.9	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	5096.5	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	4429.8	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #3	CC(=O)NCC1=CC=CC(OCC(CN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1	5159.1	Standard polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4935.5	Semi standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	4474.0	Standard non polar	33892256
N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide,3TBDMS,isomer #4	CC(=O)N(CC1=CC=CC(OCC(O)CN(CCC2=CC=C(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C3=CC=CC=C3)C=C2)[Si](C)(C)C(C)(C)C)=C1)[Si](C)(C)C(C)(C)C	5173.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4u-5795200000-9c447a83575c915e77c5	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide 10V, Negative-QTOF	splash10-0002-0000900000-4dcadd656b17b8ffe62a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide 20V, Negative-QTOF	splash10-00di-4900000000-3449968010df06286b17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide 40V, Negative-QTOF	splash10-00di-3900000000-775111df436c7566802b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide 10V, Positive-QTOF	splash10-000b-0000900000-ad0428de75d78296f020	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide 20V, Positive-QTOF	splash10-000i-0232900000-f507483ee9102cf159ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide 40V, Positive-QTOF	splash10-001l-0921000000-7325215a30ab4f670295	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26531935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53432043

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide (HMDB0253860)

MOL for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

3D MOL for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

3D SDF for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

3D-SDF for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

PDB for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

3D PDB for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

SMILES for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

INCHI for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

Structure for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

3D Structure for HMDB0253860 (N-[[3-[(2S)-2-Hydroxy-3-[[2-[4-[(phenylsulfonyl)amino]phenyl]ethyl]amino]propoxy]phenyl]methyl]-acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra