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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:44:51 UTC

Update Date

2021-09-26 23:11:59 UTC

HMDB ID

HMDB0256368

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide

Description

N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide, also known as 4'-cyanobiphenyl-4-sulfonic acid (6-aminopyridin-2-yl)amide, belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group. Based on a literature review very few articles have been published on N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(6-aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide 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

  Mrv1652309112118452D          

 25 27  0  0  0  0            999 V2000
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  3  0  0  0  0
  3 25  1  0  0  0  0
M  END

HMDB0256368
     RDKit          3D
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide
 39 41  0  0  0  0  0  0  0  0999 V2000
    7.6890   -2.4753    2.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -2.0324    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658   -1.4858    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -0.2986    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.2363    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.3963    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.1639   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -0.6491   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -0.0884   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    1.2742   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.0004   -1.9432 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6846    3.2916   -2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    1.0694   -2.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    2.3278   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    1.2661    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    1.5087    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    0.4555    1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -0.8467    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -1.0472    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -2.3732    0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    0.0014   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    2.0975   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.5267   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.5839   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -2.1217    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.2003    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    1.1735    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.7110   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -0.7850   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    3.2906   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    2.5408    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062    0.6472    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.6733    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -3.1487    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -2.5435   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    3.1920   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    2.1692   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -2.1064   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443   -3.0664   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 10 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 23  7  1  0
 21 15  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END

  Mrv1652309112118452D          

 25 27  0  0  0  0            999 V2000
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  3  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256368

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(NS(=O)(=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C#N)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14N4O2S/c19-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)25(23,24)22-18-3-1-2-17(20)21-18/h1-11H,(H3,20,21,22)

> <INCHI_KEY>
ZESFDAKNYJQYKO-UHFFFAOYSA-N

> <FORMULA>
C18H14N4O2S

> <MOLECULAR_WEIGHT>
350.4

> <EXACT_MASS>
350.083746881

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16483121834591

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(6-aminopyridin-2-yl)-4'-cyano-[1,1'-biphenyl]-4-sulfonamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.1065493293333337

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.820697990355691

> <JCHEM_PKA_STRONGEST_BASIC>
1.3071836458281154

> <JCHEM_POLAR_SURFACE_AREA>
108.86999999999999

> <JCHEM_REFRACTIVITY>
96.91850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(6-aminopyridin-2-yl)-4'-cyano-[1,1'-biphenyl]-4-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256368
     RDKit          3D
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide
 39 41  0  0  0  0  0  0  0  0999 V2000
    7.6890   -2.4753    2.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -2.0324    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658   -1.4858    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -0.2986    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.2363    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.3963    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.1639   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -0.6491   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -0.0884   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    1.2742   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.0004   -1.9432 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6846    3.2916   -2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    1.0694   -2.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    2.3278   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    1.2661    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    1.5087    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    0.4555    1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -0.8467    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -1.0472    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -2.3732    0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    0.0014   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    2.0975   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.5267   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.5839   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -2.1217    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.2003    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    1.1735    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.7110   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -0.7850   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    3.2906   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    2.5408    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062    0.6472    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.6733    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -3.1487    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -2.5435   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    3.1920   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    2.1692   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -2.1064   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443   -3.0664   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 10 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 23  7  1  0
 21 15  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  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       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    8  S   UNK     0       5.335  -6.160   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       6.105  -7.494   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.565  -4.826   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      16.004  -0.000   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23                                                            
CONECT   25    3                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0256368
HETATM    1  N1  UNL     1       7.689  -2.475   2.048  1.00  0.00           N  
HETATM    2  C1  UNL     1       6.699  -2.032   1.637  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.466  -1.486   1.126  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.955  -0.299   1.607  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.777   0.236   1.128  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.052  -0.396   0.139  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.800   0.164  -0.375  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.777  -0.649  -0.837  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.396  -0.088  -1.318  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.577   1.274  -1.350  1.00  0.00           C  
HETATM   11  S1  UNL     1      -2.047   2.000  -1.943  1.00  0.00           S  
HETATM   12  O1  UNL     1      -1.685   3.292  -2.627  1.00  0.00           O  
HETATM   13  O2  UNL     1      -2.691   1.069  -2.960  1.00  0.00           O  
HETATM   14  N2  UNL     1      -3.142   2.328  -0.668  1.00  0.00           N  
HETATM   15  C10 UNL     1      -3.663   1.266   0.139  1.00  0.00           C  
HETATM   16  C11 UNL     1      -4.544   1.509   1.170  1.00  0.00           C  
HETATM   17  C12 UNL     1      -5.009   0.455   1.908  1.00  0.00           C  
HETATM   18  C13 UNL     1      -4.623  -0.847   1.652  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.730  -1.047   0.599  1.00  0.00           C  
HETATM   20  N3  UNL     1      -3.305  -2.373   0.300  1.00  0.00           N  
HETATM   21  N4  UNL     1      -3.298   0.001  -0.097  1.00  0.00           N  
HETATM   22  C15 UNL     1       0.429   2.098  -0.895  1.00  0.00           C  
HETATM   23  C16 UNL     1       1.575   1.527  -0.426  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.566  -1.584  -0.340  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.744  -2.122   0.137  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.526   0.200   2.386  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.377   1.173   1.510  1.00  0.00           H  
HETATM   28  H3  UNL     1       0.912  -1.711  -0.814  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.150  -0.785  -1.666  1.00  0.00           H  
HETATM   30  H5  UNL     1      -3.464   3.291  -0.435  1.00  0.00           H  
HETATM   31  H6  UNL     1      -4.836   2.541   1.356  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.706   0.647   2.724  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.001  -1.673   2.247  1.00  0.00           H  
HETATM   34  H9  UNL     1      -3.986  -3.149   0.403  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.340  -2.543  -0.011  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.318   3.192  -0.907  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.364   2.169  -0.069  1.00  0.00           H  
HETATM   38  H13 UNL     1       3.021  -2.106  -1.117  1.00  0.00           H  
HETATM   39  H14 UNL     1       5.144  -3.066  -0.251  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   26
CONECT    5    6    6   27
CONECT    6    7   24
CONECT    7    8    8   23
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11   22
CONECT   11   12   12   13   13
CONECT   11   14
CONECT   14   15   30
CONECT   15   16   16   21
CONECT   16   17   31
CONECT   17   18   18   32
CONECT   18   19   33
CONECT   19   20   21   21
CONECT   20   34   35
CONECT   22   23   23   36
CONECT   23   37
CONECT   24   25   25   38
CONECT   25   39
END

HMDB0256368
     RDKit          3D
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide
 39 41  0  0  0  0  0  0  0  0999 V2000
    7.6890   -2.4753    2.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6992   -2.0324    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658   -1.4858    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -0.2986    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.2363    1.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521   -0.3963    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998    0.1639   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7774   -0.6491   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -0.0884   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    1.2742   -1.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    2.0004   -1.9432 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.6846    3.2916   -2.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906    1.0694   -2.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1419    2.3278   -0.6679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    1.2661    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5437    1.5087    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0092    0.4555    1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232   -0.8467    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298   -1.0472    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -2.3732    0.2997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2980    0.0014   -0.0973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    2.0975   -0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.5267   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   -1.5839   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7440   -2.1217    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5255    0.2003    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    1.1735    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -1.7110   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -0.7850   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4645    3.2906   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8361    2.5408    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062    0.6472    2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.6733    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859   -3.1487    0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -2.5435   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    3.1920   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    2.1692   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0215   -2.1064   -1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1443   -3.0664   -0.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  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  2  0
 10 11  1  0
 11 12  2  0
 11 13  2  0
 11 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 10 22  1  0
 22 23  2  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 23  7  1  0
 21 15  1  0
  4 26  1  0
  5 27  1  0
  8 28  1  0
  9 29  1  0
 14 30  1  0
 16 31  1  0
 17 32  1  0
 18 33  1  0
 20 34  1  0
 20 35  1  0
 22 36  1  0
 23 37  1  0
 24 38  1  0
 25 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulphonamide	Generator
4'-Cyano-N-(6-imino-1,6-dihydropyridin-2-yl)-[1,1'-biphenyl]-4-sulphonamide	HMDB
4'-Cyanobiphenyl-4-sulfonic acid (6-aminopyridin-2-yl)amide	HMDB

Chemical Formula

C₁₈H₁₄N₄O₂S

Average Molecular Weight

350.4

Monoisotopic Molecular Weight

350.083746881

IUPAC Name

N-(6-aminopyridin-2-yl)-4'-cyano-[1,1'-biphenyl]-4-sulfonamide

Traditional Name

N-(6-aminopyridin-2-yl)-4'-cyano-[1,1'-biphenyl]-4-sulfonamide

CAS Registry Number

Not Available

SMILES

NC1=NC(NS(=O)(=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C#N)=CC=C1

InChI Identifier

InChI=1S/C18H14N4O2S/c19-12-13-4-6-14(7-5-13)15-8-10-16(11-9-15)25(23,24)22-18-3-1-2-17(20)21-18/h1-11H,(H3,20,21,22)

InChI Key

ZESFDAKNYJQYKO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenylcarbonitriles

Alternative Parents

Substituents

Biphenylcarbonitrile
Benzenesulfonamide
Benzenesulfonyl group
Benzonitrile
Aminopyridine
Pyridine
Imidolactam
Organosulfonic acid amide
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Carbonitrile
Nitrile
Azacycle
Organoheterocyclic compound
Organosulfur compound
Organonitrogen compound
Organic nitrogen compound
Amine
Organic oxide
Cyanide
Primary amine
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.94	ALOGPS
logP	3.11	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	1.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.87 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.92 m³·mol⁻¹	ChemAxon
Polarizability	35.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.273	30932474
DeepCCS	[M-H]-	179.915	30932474
DeepCCS	[M-2H]-	214.088	30932474
DeepCCS	[M+Na]+	189.242	30932474
AllCCS	[M+H]+	182.2	32859911
AllCCS	[M+H-H2O]+	179.1	32859911
AllCCS	[M+NH4]+	185.1	32859911
AllCCS	[M+Na]+	185.9	32859911
AllCCS	[M-H]-	180.2	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	179.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide	NC1=NC(NS(=O)(=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C#N)=CC=C1	5329.4	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide	NC1=NC(NS(=O)(=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C#N)=CC=C1	3637.4	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide	NC1=NC(NS(=O)(=O)C2=CC=C(C=C2)C2=CC=C(C=C2)C#N)=CC=C1	3592.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	3620.8	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	3494.5	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	5229.9	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC(N)=N1)S(=O)(=O)C1=CC=C(C2=CC=C(C#N)C=C2)C=C1	3389.0	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC(N)=N1)S(=O)(=O)C1=CC=C(C2=CC=C(C#N)C=C2)C=C1	3376.3	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC(N)=N1)S(=O)(=O)C1=CC=C(C2=CC=C(C#N)C=C2)C=C1	5315.4	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C	3461.0	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C	3523.9	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C	4914.7	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	3480.3	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	3504.6	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TMS,isomer #2	C[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	4836.5	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C	3342.5	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C	3584.9	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,3TMS,isomer #1	C[Si](C)(C)N(C1=CC=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C	4561.6	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	3805.4	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	3754.3	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	5178.8	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC(N)=N1)S(=O)(=O)C1=CC=C(C2=CC=C(C#N)C=C2)C=C1	3659.2	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC(N)=N1)S(=O)(=O)C1=CC=C(C2=CC=C(C#N)C=C2)C=C1	3617.8	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC(N)=N1)S(=O)(=O)C1=CC=C(C2=CC=C(C#N)C=C2)C=C1	5231.2	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C(C)(C)C	3867.8	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C(C)(C)C	3995.4	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(NS(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C(C)(C)C	4831.2	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	3916.7	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	3981.8	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1	4807.9	Standard polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C(C)(C)C	3947.6	Semi standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C(C)(C)C	4256.9	Standard non polar	33892256
N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(C3=CC=C(C#N)C=C3)C=C2)=N1)[Si](C)(C)C(C)(C)C	4573.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-1924000000-2f15e87b6ccee82d489b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide 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

21374494

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23725123

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-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide (HMDB0256368)

MOL for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

3D MOL for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

3D SDF for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

3D-SDF for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

PDB for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

3D PDB for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

SMILES for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

INCHI for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

Structure for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

3D Structure for HMDB0256368 (N-(6-Aminopyridin-2-yl)-4'-cyanobiphenyl-4-sulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra