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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:15:42 UTC

Update Date

2021-09-26 23:13:37 UTC

HMDB ID

HMDB0257330

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide

Description

4-{[3-(N-methyl7-methoxynaphthalene-2-sulfonamido)-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring. Based on a literature review very few articles have been published on 4-{[3-(N-methyl7-methoxynaphthalene-2-sulfonamido)-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-{[(3s)-3-{[(7-methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide 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


  Mrv1652309112120162D          

 32 35  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -0.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -0.0956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196    0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397    1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243    1.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    2.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 O   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 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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
   -0.7145   -0.4125    0.0000 C   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
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 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
 24 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
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
M  END

HMDB0257330
     RDKit          3D
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidi...
 56 59  0  0  0  0  0  0  0  0999 V2000
    8.7461   -1.5796    2.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -1.1322    2.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338   -0.8596    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.0190    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   -0.7472   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.3033   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.0245   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.4129   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.5892   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    1.1467    0.1959 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3099    1.9955   -0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.9918    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -0.2032    0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.1125    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.0334    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    0.9624    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.1803    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.6234   -1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.0946   -2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.3194   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    1.7407   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417    0.6066   -2.2429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996   -0.3667   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -1.5694   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0462   -2.1915    0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2156   -2.0106   -0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    0.2324   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    0.5716   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    0.1698   -2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    0.2990    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -0.1394    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.4199    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177   -1.8770    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024   -2.5272    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3139   -0.8063    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584   -1.3669    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271   -0.8706   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -0.1582   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.6298   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.5995    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.6174    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -1.9268    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.9668    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.2673    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.5425    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    2.6301    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    2.9850    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    3.1811   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    1.9673   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.6152   -3.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -1.8689    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9768   -1.3053   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -3.0197   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.2219   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    0.4215    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -0.2928    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 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  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 24 26  1  0
 23 27  2  0
 18 28  1  0
 28 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 31  6  1  0
 28 15  1  0
 27 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  1  0
M  END


  Mrv1652309112120162D          

 32 35  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -1.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7511   -0.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310   -0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0866    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9071    0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2128   -0.0956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3196    0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7397    1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5243    1.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    2.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.9355    0.0000 O   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 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
    0.7145   -0.4125    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
   -0.7145   -0.4125    0.0000 C   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
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 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
 24 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
 23 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257330

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)N(C)C1CCN(CC2=CSC(=C2)C(N)=N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N4O4S2/c1-25(19-7-8-26(22(19)27)12-14-9-20(21(23)24)31-13-14)32(28,29)18-6-4-15-3-5-17(30-2)10-16(15)11-18/h3-6,9-11,13,19H,7-8,12H2,1-2H3,(H3,23,24)

> <INCHI_KEY>
YQYYTNCSSDRJHZ-UHFFFAOYSA-N

> <FORMULA>
C22H24N4O4S2

> <MOLECULAR_WEIGHT>
472.58

> <EXACT_MASS>
472.123897617

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
48.360783169773526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3-(N-methyl7-methoxynaphthalene-2-sulfonamido)-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.6350410819999994

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.056216358545317

> <JCHEM_PKA_STRONGEST_BASIC>
8.919797039734702

> <JCHEM_POLAR_SURFACE_AREA>
116.79

> <JCHEM_REFRACTIVITY>
134.43959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3-(N-methyl7-methoxynaphthalene-2-sulfonamido)-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257330
     RDKit          3D
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidi...
 56 59  0  0  0  0  0  0  0  0999 V2000
    8.7461   -1.5796    2.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -1.1322    2.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338   -0.8596    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.0190    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   -0.7472   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.3033   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.0245   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.4129   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.5892   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    1.1467    0.1959 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3099    1.9955   -0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.9918    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -0.2032    0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.1125    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.0334    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    0.9624    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.1803    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.6234   -1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.0946   -2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.3194   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    1.7407   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417    0.6066   -2.2429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996   -0.3667   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -1.5694   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0462   -2.1915    0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2156   -2.0106   -0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    0.2324   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    0.5716   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    0.1698   -2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    0.2990    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -0.1394    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.4199    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177   -1.8770    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024   -2.5272    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3139   -0.8063    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584   -1.3669    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271   -0.8706   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -0.1582   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.6298   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.5995    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.6174    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -1.9268    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.9668    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.2673    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.5425    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    2.6301    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    2.9850    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    3.1811   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    1.9673   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.6152   -3.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -1.8689    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9768   -1.3053   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -3.0197   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.2219   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    0.4215    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -0.2928    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  2  0
 10 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  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  3
 24 26  1  0
 23 27  2  0
 18 28  1  0
 28 29  2  0
  9 30  2  0
 30 31  1  0
 31 32  2  0
 32  3  1  0
 31  6  1  0
 28 15  1  0
 27 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  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      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.001  -3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.742  -3.706   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.772  -2.562   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -7.002  -1.228   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -5.496  -1.548   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.351  -0.518   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.628   0.179   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.160   0.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.190  -0.805   0.000  0.00  0.00           C+0
HETATM   12  S   UNK     0     -11.597  -0.178   0.000  0.00  0.00           S+0
HETATM   13  C   UNK     0     -11.436   1.353   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.930   1.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.581   2.384   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -14.045   1.908   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0     -12.261   3.890   0.000  0.00  0.00           N+0
HETATM   18  S   UNK     0      -2.667  -3.080   0.000  0.00  0.00           S+0
HETATM   19  O   UNK     0      -1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   10                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    2   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22   32                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   24   32                                                       
CONECT   32   31   21                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0257330
HETATM    1  C1  UNL     1       8.746  -1.580   2.748  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.419  -1.132   2.952  1.00  0.00           O  
HETATM    3  C2  UNL     1       6.634  -0.860   1.831  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.128  -1.019   0.554  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.345  -0.747  -0.553  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.030  -0.303  -0.400  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.226  -0.024  -1.475  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.931   0.413  -1.307  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.387   0.589  -0.041  1.00  0.00           C  
HETATM   10  S1  UNL     1       0.738   1.147   0.196  1.00  0.00           S  
HETATM   11  O2  UNL     1       0.310   1.996  -0.989  1.00  0.00           O  
HETATM   12  O3  UNL     1       0.731   1.992   1.418  1.00  0.00           O  
HETATM   13  N1  UNL     1      -0.280  -0.203   0.258  1.00  0.00           N  
HETATM   14  C9  UNL     1      -0.007  -1.112   1.333  1.00  0.00           C  
HETATM   15  C10 UNL     1      -1.656   0.033   0.009  1.00  0.00           C  
HETATM   16  C11 UNL     1      -2.347   0.962   0.931  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.736   2.180   0.127  1.00  0.00           C  
HETATM   18  N2  UNL     1      -2.905   1.623  -1.211  1.00  0.00           N  
HETATM   19  C13 UNL     1      -3.851   2.095  -2.206  1.00  0.00           C  
HETATM   20  C14 UNL     1      -5.141   1.319  -2.035  1.00  0.00           C  
HETATM   21  C15 UNL     1      -6.262   1.741  -2.711  1.00  0.00           C  
HETATM   22  S2  UNL     1      -7.442   0.607  -2.243  1.00  0.00           S  
HETATM   23  C16 UNL     1      -6.500  -0.367  -1.213  1.00  0.00           C  
HETATM   24  C17 UNL     1      -6.882  -1.569  -0.438  1.00  0.00           C  
HETATM   25  N3  UNL     1      -6.046  -2.191   0.295  1.00  0.00           N  
HETATM   26  N4  UNL     1      -8.216  -2.011  -0.538  1.00  0.00           N  
HETATM   27  C18 UNL     1      -5.266   0.232  -1.264  1.00  0.00           C  
HETATM   28  C19 UNL     1      -1.961   0.572  -1.317  1.00  0.00           C  
HETATM   29  O4  UNL     1      -1.468   0.170  -2.398  1.00  0.00           O  
HETATM   30  C20 UNL     1       3.225   0.299   1.016  1.00  0.00           C  
HETATM   31  C21 UNL     1       4.523  -0.139   0.868  1.00  0.00           C  
HETATM   32  C22 UNL     1       5.332  -0.420   1.950  1.00  0.00           C  
HETATM   33  H1  UNL     1       9.218  -1.877   3.706  1.00  0.00           H  
HETATM   34  H2  UNL     1       8.702  -2.527   2.141  1.00  0.00           H  
HETATM   35  H3  UNL     1       9.314  -0.806   2.210  1.00  0.00           H  
HETATM   36  H4  UNL     1       8.158  -1.367   0.439  1.00  0.00           H  
HETATM   37  H5  UNL     1       6.727  -0.871  -1.558  1.00  0.00           H  
HETATM   38  H6  UNL     1       4.639  -0.158  -2.479  1.00  0.00           H  
HETATM   39  H7  UNL     1       2.305   0.630  -2.162  1.00  0.00           H  
HETATM   40  H8  UNL     1       0.976  -1.600   1.210  1.00  0.00           H  
HETATM   41  H9  UNL     1      -0.130  -0.617   2.303  1.00  0.00           H  
HETATM   42  H10 UNL     1      -0.771  -1.927   1.279  1.00  0.00           H  
HETATM   43  H11 UNL     1      -2.176  -0.967   0.090  1.00  0.00           H  
HETATM   44  H12 UNL     1      -1.760   1.267   1.814  1.00  0.00           H  
HETATM   45  H13 UNL     1      -3.310   0.543   1.338  1.00  0.00           H  
HETATM   46  H14 UNL     1      -3.681   2.630   0.498  1.00  0.00           H  
HETATM   47  H15 UNL     1      -1.982   2.985   0.159  1.00  0.00           H  
HETATM   48  H16 UNL     1      -4.036   3.181  -2.067  1.00  0.00           H  
HETATM   49  H17 UNL     1      -3.487   1.967  -3.236  1.00  0.00           H  
HETATM   50  H18 UNL     1      -6.340   2.615  -3.389  1.00  0.00           H  
HETATM   51  H19 UNL     1      -5.052  -1.869   0.374  1.00  0.00           H  
HETATM   52  H20 UNL     1      -8.977  -1.305  -0.574  1.00  0.00           H  
HETATM   53  H21 UNL     1      -8.416  -3.020  -0.573  1.00  0.00           H  
HETATM   54  H22 UNL     1      -4.441  -0.222  -0.662  1.00  0.00           H  
HETATM   55  H23 UNL     1       2.844   0.421   2.040  1.00  0.00           H  
HETATM   56  H24 UNL     1       4.938  -0.293   2.949  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3
CONECT    3    4    4   32
CONECT    4    5   36
CONECT    5    6    6   37
CONECT    6    7   31
CONECT    7    8    8   38
CONECT    8    9   39
CONECT    9   10   30   30
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   15
CONECT   14   40   41   42
CONECT   15   16   28   43
CONECT   16   17   44   45
CONECT   17   18   46   47
CONECT   18   19   28
CONECT   19   20   48   49
CONECT   20   21   21   27
CONECT   21   22   50
CONECT   22   23
CONECT   23   24   27   27
CONECT   24   25   25   26
CONECT   25   51
CONECT   26   52   53
CONECT   27   54
CONECT   28   29   29
CONECT   30   31   55
CONECT   31   32   32
CONECT   32   56
END

HMDB0257330
     RDKit          3D
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidi...
 56 59  0  0  0  0  0  0  0  0999 V2000
    8.7461   -1.5796    2.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4195   -1.1322    2.9524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338   -0.8596    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.0190    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   -0.7472   -0.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -0.3033   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -0.0245   -1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307    0.4129   -1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.5892   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380    1.1467    0.1959 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.3099    1.9955   -0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314    1.9918    1.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -0.2032    0.2575 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0066   -1.1125    1.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557    0.0334    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    0.9624    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    2.1803    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    1.6234   -1.2108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8513    2.0946   -2.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    1.3194   -2.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2623    1.7407   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4417    0.6066   -2.2429 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996   -0.3667   -1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819   -1.5694   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0462   -2.1915    0.2955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2156   -2.0106   -0.5375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2665    0.2324   -1.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    0.5716   -1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680    0.1698   -2.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    0.2990    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -0.1394    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -0.4199    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2177   -1.8770    3.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7024   -2.5272    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3139   -0.8063    2.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584   -1.3669    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7271   -0.8706   -1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -0.1582   -2.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    0.6298   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758   -1.5995    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303   -0.6174    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714   -1.9268    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.9668    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597    1.2673    1.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100    0.5425    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811    2.6301    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815    2.9850    0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    3.1811   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    1.9673   -3.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.6152   -3.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0520   -1.8689    0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9768   -1.3053   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4164   -3.0197   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4409   -0.2219   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8443    0.4215    2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9380   -0.2928    2.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
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  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 10 13  1  0
 13 14  1  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
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 23 24  1  0
 24 25  2  3
 24 26  1  0
 23 27  2  0
 18 28  1  0
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  9 30  2  0
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 31 32  2  0
 32  3  1  0
 31  6  1  0
 28 15  1  0
 27 20  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  5 37  1  0
  7 38  1  0
  8 39  1  0
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 14 42  1  0
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 17 47  1  0
 19 48  1  0
 19 49  1  0
 21 50  1  0
 25 51  1  0
 26 52  1  0
 26 53  1  0
 27 54  1  0
 30 55  1  0
 32 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-{[3-(N-methyl7-methoxynaphthalene-2-sulphonamido)-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide	Generator
4-{[(3S)-3-{[(7-methoxynaphthalen-2-yl)sulphonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide	Generator

Chemical Formula

C₂₂H₂₄N₄O₄S₂

Average Molecular Weight

472.58

Monoisotopic Molecular Weight

472.123897617

IUPAC Name

4-{[3-(N-methyl7-methoxynaphthalene-2-sulfonamido)-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide

Traditional Name

4-{[3-(N-methyl7-methoxynaphthalene-2-sulfonamido)-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)N(C)C1CCN(CC2=CSC(=C2)C(N)=N)C1=O

InChI Identifier

InChI=1S/C22H24N4O4S2/c1-25(19-7-8-26(22(19)27)12-14-9-20(21(23)24)31-13-14)32(28,29)18-6-4-15-3-5-17(30-2)10-16(15)11-18/h3-6,9-11,13,19H,7-8,12H2,1-2H3,(H3,23,24)

InChI Key

YQYYTNCSSDRJHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Naphthalene sulfonic acids and derivatives

Direct Parent

2-naphthalene sulfonic acids and derivatives

Alternative Parents

Substituents

2-naphthalene sulfonic acid or derivatives
Naphthalene sulfonamide
2-naphthalene sulfonamide
Alpha-amino acid or derivatives
Anisole
Phenol ether
Alkyl aryl ether
Pyrrolidone
2-pyrrolidone
Organosulfonic acid amide
N-alkylpyrrolidine
Pyrrolidine
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary carboxylic acid amide
Thiophene
Aminosulfonyl compound
Carboxamide group
Lactam
Azacycle
Carboximidamide
Carboxylic acid amidine
Organoheterocyclic compound
Amidine
Carboxylic acid derivative
Ether
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
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)

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	1.96	ALOGPS
logP	1.64	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	17.06	ChemAxon
pKa (Strongest Basic)	8.92	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.79 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	134.44 m³·mol⁻¹	ChemAxon
Polarizability	48.36 Å³	ChemAxon
Number of Rings	4	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]+	202.559	30932474
DeepCCS	[M-H]-	200.163	30932474
DeepCCS	[M-2H]-	233.047	30932474
DeepCCS	[M+Na]+	208.471	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide	COC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)N(C)C1CCN(CC2=CSC(=C2)C(N)=N)C1=O	5814.9	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide	COC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)N(C)C1CCN(CC2=CSC(=C2)C(N)=N)C1=O	4183.2	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide	COC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)N(C)C1CCN(CC2=CSC(=C2)C(N)=N)C1=O	4668.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N[Si](C)(C)C)=C4)C3=O)=CC2=C1	4419.1	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N[Si](C)(C)C)=C4)C3=O)=CC2=C1	3928.1	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N[Si](C)(C)C)=C4)C3=O)=CC2=C1	6171.0	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(N)=N[Si](C)(C)C)=C4)C3=O)=CC2=C1	4298.4	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(N)=N[Si](C)(C)C)=C4)C3=O)=CC2=C1	3883.8	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(N)=N[Si](C)(C)C)=C4)C3=O)=CC2=C1	6470.1	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=C4)C3=O)=CC2=C1	4216.2	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=C4)C3=O)=CC2=C1	4016.8	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C)N[Si](C)(C)C)=C4)C3=O)=CC2=C1	5829.9	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=C4)C3=O)=CC2=C1	4324.7	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=C4)C3=O)=CC2=C1	4148.0	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N([Si](C)(C)C)[Si](C)(C)C)=C4)C3=O)=CC2=C1	5898.1	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,3TMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C4)C3=O)=CC2=C1	4172.9	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,3TMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C4)C3=O)=CC2=C1	4228.0	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,3TMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)=C4)C3=O)=CC2=C1	5337.2	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TBDMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4660.0	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TBDMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4173.6	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TBDMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	6024.7	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TBDMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(N)=N[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4573.1	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TBDMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(N)=N[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4128.6	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,1TBDMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(N)=N[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	6346.9	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TBDMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4644.1	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TBDMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4503.0	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TBDMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	5627.8	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TBDMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4745.6	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TBDMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4611.2	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,2TBDMS,isomer #2	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	5667.2	Standard polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,3TBDMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4804.2	Semi standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,3TBDMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	4903.0	Standard non polar	33892256
4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide,3TBDMS,isomer #1	COC1=CC=C2C=CC(S(=O)(=O)N(C)C3CCN(CC4=CSC(C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C4)C3=O)=CC2=C1	5237.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-2921100000-5a98e15658f00b4fa560	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

24680029

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21845841

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 4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide (HMDB0257330)

MOL for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

3D MOL for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

3D SDF for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

3D-SDF for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

PDB for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

3D PDB for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

SMILES for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

INCHI for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

Structure for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

3D Structure for HMDB0257330 (4-{[(3S)-3-{[(7-Methoxynaphthalen-2-yl)sulfonyl](methyl)amino}-2-oxopyrrolidin-1-yl]methyl}thiophene-2-carboximidamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra