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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:37:03 UTC

Update Date

2021-09-26 23:02:05 UTC

HMDB ID

HMDB0250553

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea

Description

N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-(2-(2,3-dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-n'-cyclohexylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea 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

  Mrv1652309112109372D          

 33 36  0  0  0  0            999 V2000
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   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
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 N   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
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
M  END

HMDB0250553
     RDKit          3D
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyc...
 62 65  0  0  0  0  0  0  0  0999 V2000
    5.5815    0.7668   -2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.0450   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.2585   -0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577    0.2526    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9733   -0.9475    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3796   -0.5425    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412    0.3830    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783    0.6798    2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980    1.1309    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -0.4447   -1.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.0863   -2.9266 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1336   -1.1594   -3.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.2279   -3.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    0.0055   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -1.1276   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -1.0375   -2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    0.1358   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.1577   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.1383   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -0.1236    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.3807    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -0.6170    2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715   -0.3881    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790   -0.6534    3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1855   -0.6683    3.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2360   -0.4251    2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9548   -0.1595    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -0.1467    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6630    0.1462   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8779    0.8362   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8617    0.1378    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.2577   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    1.1752   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.8593    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    0.8571   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295   -1.5090   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027   -1.6540    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -0.1148   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189   -1.4840    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    1.3692    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276   -0.0153    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    1.5139    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823   -0.1875    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    1.1068    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1888    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.0433   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -2.0514   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -1.9286   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -0.6140   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    1.1791   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.5725    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -1.1623   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    0.0800   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -0.8488    3.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3993   -0.8760    4.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2583   -0.4366    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1690    0.7486   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    1.8946   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6627    0.8190    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2046   -0.8169   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.1871   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.0517   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
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 28 29  1  0
 29 30  1  0
 30 31  1  0
 17 32  1  0
 32 33  2  0
  9  4  1  0
 33 14  1  0
 28 23  1  0
 31 27  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
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 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
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 25 55  1  0
 26 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
M  END

  Mrv1652309112109372D          

 33 36  0  0  0  0            999 V2000
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   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
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 N   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
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 11 14  1  0  0  0  0
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 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250553

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C(NC1CCCCC1)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=C3OCCC3=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N3O5S/c28-23(21-8-4-5-18-14-16-32-22(18)21)25-15-13-17-9-11-20(12-10-17)33(30,31)27-24(29)26-19-6-2-1-3-7-19/h4-5,8-12,19H,1-3,6-7,13-16H2,(H,25,28)(H2,26,27,29)

> <INCHI_KEY>
RNQMWIVFHOCVMM-UHFFFAOYSA-N

> <FORMULA>
C24H29N3O5S

> <MOLECULAR_WEIGHT>
471.57

> <EXACT_MASS>
471.18279222

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.9627997319669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.2269538779999998

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.181418541915338

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320179825235017

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1801344915317311

> <JCHEM_POLAR_SURFACE_AREA>
113.60000000000001

> <JCHEM_REFRACTIVITY>
125.48489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}ethyl)-2,3-dihydro-1-benzofuran-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250553
     RDKit          3D
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyc...
 62 65  0  0  0  0  0  0  0  0999 V2000
    5.5815    0.7668   -2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.0450   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.2585   -0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577    0.2526    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9733   -0.9475    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3796   -0.5425    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412    0.3830    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783    0.6798    2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980    1.1309    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -0.4447   -1.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.0863   -2.9266 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1336   -1.1594   -3.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.2279   -3.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    0.0055   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -1.1276   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -1.0375   -2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    0.1358   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.1577   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.1383   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -0.1236    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.3807    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -0.6170    2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715   -0.3881    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790   -0.6534    3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1855   -0.6683    3.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2360   -0.4251    2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9548   -0.1595    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -0.1467    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6630    0.1462   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8779    0.8362   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8617    0.1378    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.2577   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    1.1752   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.8593    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    0.8571   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295   -1.5090   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027   -1.6540    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -0.1148   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189   -1.4840    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    1.3692    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276   -0.0153    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    1.5139    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823   -0.1875    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    1.1068    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1888    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.0433   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -2.0514   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -1.9286   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -0.6140   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    1.1791   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.5725    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -1.1623   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    0.0800   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -0.8488    3.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3993   -0.8760    4.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2583   -0.4366    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1690    0.7486   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    1.8946   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6627    0.8190    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2046   -0.8169   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.1871   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.0517   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 17 32  1  0
 32 33  2  0
  9  4  1  0
 33 14  1  0
 28 23  1  0
 31 27  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  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       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335 -15.400   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       4.001 -13.090   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       4.001 -11.550   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       5.541 -11.550   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.461 -11.550   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.465   2.016   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.370   0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.465  -0.476   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0250553
HETATM    1  O1  UNL     1       5.582   0.767  -2.102  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.020   0.045  -1.244  1.00  0.00           C  
HETATM    3  N1  UNL     1       5.720  -0.258  -0.053  1.00  0.00           N  
HETATM    4  C2  UNL     1       7.058   0.253   0.173  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.973  -0.948   0.295  1.00  0.00           C  
HETATM    6  C4  UNL     1       9.380  -0.542   0.669  1.00  0.00           C  
HETATM    7  C5  UNL     1       9.441   0.383   1.835  1.00  0.00           C  
HETATM    8  C6  UNL     1       8.078   0.680   2.425  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.098   1.131   1.379  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.699  -0.445  -1.495  1.00  0.00           N  
HETATM   11  S1  UNL     1       2.837  -0.086  -2.927  1.00  0.00           S  
HETATM   12  O2  UNL     1       3.134  -1.159  -3.936  1.00  0.00           O  
HETATM   13  O3  UNL     1       3.243   1.228  -3.527  1.00  0.00           O  
HETATM   14  C8  UNL     1       1.119   0.005  -2.565  1.00  0.00           C  
HETATM   15  C9  UNL     1       0.322  -1.128  -2.660  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.027  -1.038  -2.368  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.639   0.136  -1.980  1.00  0.00           C  
HETATM   18  C12 UNL     1      -3.096   0.158  -1.680  1.00  0.00           C  
HETATM   19  C13 UNL     1      -3.346  -0.138  -0.218  1.00  0.00           C  
HETATM   20  N3  UNL     1      -4.761  -0.124   0.099  1.00  0.00           N  
HETATM   21  C14 UNL     1      -5.176  -0.381   1.424  1.00  0.00           C  
HETATM   22  O4  UNL     1      -4.294  -0.617   2.296  1.00  0.00           O  
HETATM   23  C15 UNL     1      -6.572  -0.388   1.842  1.00  0.00           C  
HETATM   24  C16 UNL     1      -6.879  -0.653   3.178  1.00  0.00           C  
HETATM   25  C17 UNL     1      -8.186  -0.668   3.610  1.00  0.00           C  
HETATM   26  C18 UNL     1      -9.236  -0.425   2.754  1.00  0.00           C  
HETATM   27  C19 UNL     1      -8.955  -0.160   1.424  1.00  0.00           C  
HETATM   28  C20 UNL     1      -7.635  -0.147   0.998  1.00  0.00           C  
HETATM   29  O5  UNL     1      -7.663   0.146  -0.376  1.00  0.00           O  
HETATM   30  C21 UNL     1      -8.878   0.836  -0.670  1.00  0.00           C  
HETATM   31  C22 UNL     1      -9.862   0.138   0.272  1.00  0.00           C  
HETATM   32  C23 UNL     1      -0.837   1.258  -1.888  1.00  0.00           C  
HETATM   33  C24 UNL     1       0.507   1.175  -2.177  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.307  -0.859   0.710  1.00  0.00           H  
HETATM   35  H2  UNL     1       7.398   0.857  -0.705  1.00  0.00           H  
HETATM   36  H3  UNL     1       8.029  -1.509  -0.655  1.00  0.00           H  
HETATM   37  H4  UNL     1       7.603  -1.654   1.066  1.00  0.00           H  
HETATM   38  H5  UNL     1       9.900  -0.115  -0.218  1.00  0.00           H  
HETATM   39  H6  UNL     1       9.919  -1.484   0.917  1.00  0.00           H  
HETATM   40  H7  UNL     1       9.843   1.369   1.476  1.00  0.00           H  
HETATM   41  H8  UNL     1      10.128  -0.015   2.601  1.00  0.00           H  
HETATM   42  H9  UNL     1       8.163   1.514   3.161  1.00  0.00           H  
HETATM   43  H10 UNL     1       7.682  -0.187   2.971  1.00  0.00           H  
HETATM   44  H11 UNL     1       6.087   1.107   1.868  1.00  0.00           H  
HETATM   45  H12 UNL     1       7.282   2.189   1.087  1.00  0.00           H  
HETATM   46  H13 UNL     1       3.268  -1.043  -0.756  1.00  0.00           H  
HETATM   47  H14 UNL     1       0.804  -2.051  -2.967  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.647  -1.929  -2.444  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.626  -0.614  -2.269  1.00  0.00           H  
HETATM   50  H17 UNL     1      -3.458   1.179  -1.928  1.00  0.00           H  
HETATM   51  H18 UNL     1      -2.766   0.572   0.383  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.965  -1.162  -0.030  1.00  0.00           H  
HETATM   53  H20 UNL     1      -5.407   0.080  -0.683  1.00  0.00           H  
HETATM   54  H21 UNL     1      -6.046  -0.849   3.869  1.00  0.00           H  
HETATM   55  H22 UNL     1      -8.399  -0.876   4.650  1.00  0.00           H  
HETATM   56  H23 UNL     1     -10.258  -0.437   3.092  1.00  0.00           H  
HETATM   57  H24 UNL     1      -9.169   0.749  -1.719  1.00  0.00           H  
HETATM   58  H25 UNL     1      -8.834   1.895  -0.357  1.00  0.00           H  
HETATM   59  H26 UNL     1     -10.663   0.819   0.592  1.00  0.00           H  
HETATM   60  H27 UNL     1     -10.205  -0.817  -0.139  1.00  0.00           H  
HETATM   61  H28 UNL     1      -1.296   2.187  -1.585  1.00  0.00           H  
HETATM   62  H29 UNL     1       1.158   2.052  -2.110  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   34
CONECT    4    5    9   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   44   45
CONECT   10   11   46
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   15   33
CONECT   15   16   47
CONECT   16   17   17   48
CONECT   17   18   32
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53
CONECT   21   22   22   23
CONECT   23   24   24   28
CONECT   24   25   54
CONECT   25   26   26   55
CONECT   26   27   56
CONECT   27   28   28   31
CONECT   28   29
CONECT   29   30
CONECT   30   31   57   58
CONECT   31   59   60
CONECT   32   33   33   61
CONECT   33   62
END

HMDB0250553
     RDKit          3D
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyc...
 62 65  0  0  0  0  0  0  0  0999 V2000
    5.5815    0.7668   -2.1025 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202    0.0450   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7200   -0.2585   -0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0577    0.2526    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9733   -0.9475    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3796   -0.5425    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4412    0.3830    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783    0.6798    2.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0980    1.1309    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6989   -0.4447   -1.4948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8369   -0.0863   -2.9266 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.1336   -1.1594   -3.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432    1.2279   -3.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190    0.0055   -2.5648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216   -1.1276   -2.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268   -1.0375   -2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6393    0.1358   -1.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.1577   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3461   -0.1383   -0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7613   -0.1236    0.0991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762   -0.3807    1.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -0.6170    2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5715   -0.3881    1.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790   -0.6534    3.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1855   -0.6683    3.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2360   -0.4251    2.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9548   -0.1595    1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6353   -0.1467    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6630    0.1462   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8779    0.8362   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8617    0.1378    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8366    1.2577   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068    1.1752   -2.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -0.8593    0.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    0.8571   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295   -1.5090   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6027   -1.6540    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000   -0.1148   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9189   -1.4840    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8433    1.3692    1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1276   -0.0153    2.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1631    1.5139    3.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6823   -0.1875    2.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    1.1068    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824    2.1888    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -1.0433   -0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8040   -2.0514   -2.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6474   -1.9286   -2.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -0.6140   -2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584    1.1791   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664    0.5725    0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9648   -1.1623   -0.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4066    0.0800   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458   -0.8488    3.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3993   -0.8760    4.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2583   -0.4366    3.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1690    0.7486   -1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    1.8946   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6627    0.8190    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2046   -0.8169   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.1871   -1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.0517   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 17 32  1  0
 32 33  2  0
  9  4  1  0
 33 14  1  0
 28 23  1  0
 31 27  1  0
  3 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 15 47  1  0
 16 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 33 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulphonyl)-n'-cyclohexylurea	Generator

Chemical Formula

C₂₄H₂₉N₃O₅S

Average Molecular Weight

471.57

Monoisotopic Molecular Weight

471.18279222

IUPAC Name

N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-2,3-dihydro-1-benzofuran-7-carboxamide

Traditional Name

N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}ethyl)-2,3-dihydro-1-benzofuran-7-carboxamide

CAS Registry Number

Not Available

SMILES

O=C(NC1CCCCC1)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=C3OCCC3=CC=C2)C=C1

InChI Identifier

InChI=1S/C24H29N3O5S/c28-23(21-8-4-5-18-14-16-32-22(18)21)25-15-13-17-9-11-20(12-10-17)33(30,31)27-24(29)26-19-6-2-1-3-7-19/h4-5,8-12,19H,1-3,6-7,13-16H2,(H,25,28)(H2,26,27,29)

InChI Key

RNQMWIVFHOCVMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Coumaran
Alkyl aryl ether
Sulfonylurea
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carboxamide group
Carbonic acid derivative
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organosulfur compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	3.09	ALOGPS
logP	3.23	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.32	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.48 m³·mol⁻¹	ChemAxon
Polarizability	49.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	217.869	30932474
DeepCCS	[M-H]-	215.511	30932474
DeepCCS	[M-2H]-	248.773	30932474
DeepCCS	[M+Na]+	224.002	30932474
AllCCS	[M+H]+	207.4	32859911
AllCCS	[M+H-H2O]+	205.6	32859911
AllCCS	[M+NH4]+	209.0	32859911
AllCCS	[M+Na]+	209.5	32859911
AllCCS	[M-H]-	197.2	32859911
AllCCS	[M+Na-2H]-	198.2	32859911
AllCCS	[M+HCOO]-	199.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea	O=C(NC1CCCCC1)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=C3OCCC3=CC=C2)C=C1	5451.2	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea	O=C(NC1CCCCC1)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=C3OCCC3=CC=C2)C=C1	3382.5	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea	O=C(NC1CCCCC1)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=C3OCCC3=CC=C2)C=C1	4325.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	4160.8	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	3500.4	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TMS,isomer #1	C[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	5429.9	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1CCCCC1)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1	4221.8	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1CCCCC1)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1	3458.2	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TMS,isomer #2	C[Si](C)(C)N(C(=O)NC1CCCCC1)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1	5502.5	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TMS,isomer #3	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C1)C(=O)C1=CC=CC2=C1OCC2	4256.9	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TMS,isomer #3	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C1)C(=O)C1=CC=CC2=C1OCC2	3485.5	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TMS,isomer #3	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C1)C(=O)C1=CC=CC2=C1OCC2	5486.1	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	3999.8	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	3694.9	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TMS,isomer #1	C[Si](C)(C)N(C(=O)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	5201.1	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TMS,isomer #2	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	3996.4	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TMS,isomer #2	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	3619.0	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TMS,isomer #2	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	5237.4	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TMS,isomer #3	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	4069.0	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TMS,isomer #3	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	3577.4	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TMS,isomer #3	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	5373.6	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,3TMS,isomer #1	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	3881.7	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,3TMS,isomer #1	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	3833.2	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,3TMS,isomer #1	C[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C)[Si](C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	4992.0	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	4397.4	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	3718.5	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)NS(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	5423.8	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1CCCCC1)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1	4453.8	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1CCCCC1)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1	3650.1	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)NC1CCCCC1)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1	5498.1	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C1)C(=O)C1=CC=CC2=C1OCC2	4497.4	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C1)C(=O)C1=CC=CC2=C1OCC2	3669.9	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)NC2CCCCC2)C=C1)C(=O)C1=CC=CC2=C1OCC2	5530.1	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	4494.8	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	4110.3	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(CCNC(=O)C2=CC=CC3=C2OCC3)C=C1)C1CCCCC1	5161.8	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	4478.6	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	4016.3	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)NC(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	5208.8	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	4556.9	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	3955.5	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)NC2CCCCC2)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	5346.1	Standard polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	4584.4	Semi standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	4430.3	Standard non polar	33892256
N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCC1=CC=C(S(=O)(=O)N(C(=O)N(C2CCCCC2)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1)C(=O)C1=CC=CC2=C1OCC2	4979.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-5953100000-d5c1a408211f314c96aa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea 10V, Positive-QTOF	splash10-006t-0009400000-f73d36df329c8db53a1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea 20V, Positive-QTOF	splash10-006t-0139200000-4fea093ac3f506e49a5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea 40V, Positive-QTOF	splash10-01b9-1932000000-f5fbd175c5284dd0fb24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea 10V, Negative-QTOF	splash10-00di-0000900000-5c0b9a5d6492ad112f18	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea 20V, Negative-QTOF	splash10-00di-0105900000-b05fa5b87c0fbd316527	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea 40V, Negative-QTOF	splash10-0006-9412200000-6afdb22b1d115c09b456	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

90769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100459

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-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea (HMDB0250553)

MOL for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

3D MOL for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

3D SDF for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

3D-SDF for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

PDB for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

3D PDB for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

SMILES for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

INCHI for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

Structure for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

3D Structure for HMDB0250553 (N-(4-(2-(2,3-Dihydrobenzo(b)furan-7-carboxamido)ethyl)benzenesulfonyl)-N'-cyclohexylurea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra