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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-08-27 04:50:47 UTC

Update Date

2021-08-27 04:50:47 UTC

HMDB ID

HMDB0242146

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-

Description

Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-, also known as N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}ethanimidate or N-acetylsulfapyridine, 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 Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-.

Structure

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

HMDB0242146
     RDKit          3D
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.8024   -0.2850   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -1.6736   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -2.3802   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -2.2260    0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.5212    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -0.3510    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.2474    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -0.2796    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.5875    2.3605 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5435   -0.4304    2.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.2326    3.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    1.7800    1.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    1.4171    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    2.3706   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    2.0507   -1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    0.7296   -2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -0.2202   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.1468   -0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.4571    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -2.0617    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.0269   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.1018   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    0.3985   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838   -2.5133   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.0811    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    1.1647    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    2.7856    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    3.4040   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    2.7969   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.4434   -3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -1.2447   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.8894    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -2.9748   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 20  5  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
M  END


  Mrv1652306031607182D          

 20 21  0  0  0  0            999 V2000
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    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
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  4  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  4  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 20 12  1  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242146

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)

> <INCHI_KEY>
CYLYVXPHAQLXFG-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O3S

> <MOLECULAR_WEIGHT>
291.33

> <EXACT_MASS>
291.067762465

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
28.42226718239177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}ethanimidic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.8028632406666665

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.119957811884544

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6811828512414175

> <JCHEM_PKA_STRONGEST_BASIC>
0.5942862893611008

> <JCHEM_POLAR_SURFACE_AREA>
91.65

> <JCHEM_REFRACTIVITY>
76.66489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242146
     RDKit          3D
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.8024   -0.2850   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -1.6736   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -2.3802   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -2.2260    0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.5212    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -0.3510    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.2474    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -0.2796    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.5875    2.3605 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5435   -0.4304    2.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.2326    3.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    1.7800    1.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    1.4171    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    2.3706   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    2.0507   -1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    0.7296   -2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -0.2202   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.1468   -0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.4571    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -2.0617    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.0269   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.1018   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    0.3985   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838   -2.5133   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.0811    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    1.1647    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    2.7856    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    3.4040   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    2.7969   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.4434   -3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -1.2447   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.8894    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -2.9748   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 20  5  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
M  END

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       9.336   0.770   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      14.670   6.930   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       8.002   3.080   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.566   5.184   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.106   2.516   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0       9.336   3.850   0.000  0.00  0.00           S+0
CONECT    1   10                                                            
CONECT    2    3    4                                                       
CONECT    3    2    9                                                       
CONECT    4    2   13                                                       
CONECT    5    7   11                                                       
CONECT    6    8   11                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9    3   14                                                       
CONECT   10    1   15   17                                                  
CONECT   11    5    6   15                                                  
CONECT   12    7    8   20                                                  
CONECT   13    4   14   16                                                  
CONECT   14    9   13                                                       
CONECT   15   10   11                                                       
CONECT   16   13   20                                                       
CONECT   17   10                                                            
CONECT   18   20                                                            
CONECT   19   20                                                            
CONECT   20   12   16   18   19                                             
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0242146
HETATM    1  C1  UNL     1       3.802  -0.285  -1.135  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.060  -1.674  -0.712  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.121  -2.380  -1.226  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.282  -2.226   0.144  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.181  -1.521   0.689  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.302  -0.351   1.393  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.160   0.247   1.877  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.100  -0.280   1.685  1.00  0.00           C  
HETATM    9  S1  UNL     1      -1.453   0.588   2.360  1.00  0.00           S  
HETATM   10  O2  UNL     1      -2.544  -0.430   2.666  1.00  0.00           O  
HETATM   11  O3  UNL     1      -1.070   1.233   3.686  1.00  0.00           O  
HETATM   12  N2  UNL     1      -2.101   1.780   1.339  1.00  0.00           N  
HETATM   13  C7  UNL     1      -2.651   1.417   0.083  1.00  0.00           C  
HETATM   14  C8  UNL     1      -3.185   2.371  -0.768  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.728   2.051  -1.995  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.739   0.730  -2.390  1.00  0.00           C  
HETATM   17  C11 UNL     1      -3.205  -0.220  -1.538  1.00  0.00           C  
HETATM   18  N3  UNL     1      -2.690   0.147  -0.356  1.00  0.00           N  
HETATM   19  C12 UNL     1      -0.214  -1.457   0.977  1.00  0.00           C  
HETATM   20  C13 UNL     1       0.925  -2.062   0.489  1.00  0.00           C  
HETATM   21  H1  UNL     1       2.716  -0.027  -1.039  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.049  -0.102  -2.209  1.00  0.00           H  
HETATM   23  H3  UNL     1       4.443   0.399  -0.533  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.284  -2.513  -2.224  1.00  0.00           H  
HETATM   25  H5  UNL     1       3.280   0.081   1.556  1.00  0.00           H  
HETATM   26  H6  UNL     1       1.281   1.165   2.426  1.00  0.00           H  
HETATM   27  H7  UNL     1      -2.108   2.786   1.606  1.00  0.00           H  
HETATM   28  H8  UNL     1      -3.189   3.404  -0.487  1.00  0.00           H  
HETATM   29  H9  UNL     1      -4.144   2.797  -2.658  1.00  0.00           H  
HETATM   30  H10 UNL     1      -4.154   0.443  -3.340  1.00  0.00           H  
HETATM   31  H11 UNL     1      -3.235  -1.245  -1.888  1.00  0.00           H  
HETATM   32  H12 UNL     1      -1.190  -1.889   0.816  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.816  -2.975  -0.058  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3    4    4
CONECT    3   24
CONECT    4    5
CONECT    5    6    6   20
CONECT    6    7   25
CONECT    7    8    8   26
CONECT    8    9   19
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   27
CONECT   13   14   14   18
CONECT   14   15   28
CONECT   15   16   16   29
CONECT   16   17   30
CONECT   17   18   18   31
CONECT   19   20   20   32
CONECT   20   33
END

HMDB0242146
     RDKit          3D
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-
 33 34  0  0  0  0  0  0  0  0999 V2000
    3.8024   -0.2850   -1.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -1.6736   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -2.3802   -1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2824   -2.2260    0.1440 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -1.5212    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3020   -0.3510    1.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.2474    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996   -0.2796    1.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.5875    2.3605 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5435   -0.4304    2.6664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    1.2326    3.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    1.7800    1.3386 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    1.4171    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1851    2.3706   -0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276    2.0507   -1.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7391    0.7296   -2.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053   -0.2202   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6904    0.1468   -0.3555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2144   -1.4571    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254   -2.0617    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.0269   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.1018   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426    0.3985   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838   -2.5133   -2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2796    0.0811    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808    1.1647    2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082    2.7856    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    3.4040   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1440    2.7969   -2.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1543    0.4434   -3.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -1.2447   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.8894    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8156   -2.9748   -0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 19 20  2  0
 20  5  1  0
 18 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
 12 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
 19 32  1  0
 20 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}ethanimidate	HMDB
N-{4-[(pyridin-2-yl)sulphamoyl]phenyl}ethanimidate	HMDB
N-{4-[(pyridin-2-yl)sulphamoyl]phenyl}ethanimidic acid	HMDB
N-Acetylsulfapyridine	HMDB
Acetylsulphapyridine	HMDB

Chemical Formula

C₁₃H₁₃N₃O₃S

Average Molecular Weight

291.33

Monoisotopic Molecular Weight

291.067762465

IUPAC Name

N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}ethanimidic acid

Traditional Name

N-{4-[(pyridin-2-yl)sulfamoyl]phenyl}ethanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

InChI Identifier

InChI=1S/C13H13N3O3S/c1-10(17)15-11-5-7-12(8-6-11)20(18,19)16-13-4-2-3-9-14-13/h2-9H,1H3,(H,14,16)(H,15,17)

InChI Key

CYLYVXPHAQLXFG-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

Acetanilide
Benzenesulfonamide
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
Pyridine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Acetamide
Secondary carboxylic acid amide
Carboxamide group
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	0.89	ALOGPS
logP	1.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	0.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.65 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.66 m³·mol⁻¹	ChemAxon
Polarizability	28.42 Å³	ChemAxon
Number of Rings	2	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]+	164.45	30932474
DeepCCS	[M-H]-	162.092	30932474
DeepCCS	[M-2H]-	194.978	30932474
DeepCCS	[M+Na]+	170.543	30932474
AllCCS	[M+H]+	166.5	32859911
AllCCS	[M+H-H2O]+	163.0	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.7	32859911
AllCCS	[M-H]-	164.3	32859911
AllCCS	[M+Na-2H]-	164.2	32859911
AllCCS	[M+HCOO]-	164.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-	CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1	3951.3	Standard polar	33892256
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-	CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1	2839.4	Standard non polar	33892256
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-	CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1	2622.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-,2TMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2443.5	Semi standard non polar	33892256
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-,2TMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1)O[Si](C)(C)C	2605.3	Standard non polar	33892256
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-,2TMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C)C=C1)O[Si](C)(C)C	3503.9	Standard polar	33892256
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-,2TBDMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	2879.5	Semi standard non polar	33892256
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-,2TBDMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3062.4	Standard non polar	33892256
Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-,2TBDMS,isomer #1	CC(=NC1=CC=C(S(=O)(=O)N(C2=CC=CC=N2)[Si](C)(C)C(C)(C)C)C=C1)O[Si](C)(C)C(C)(C)C	3550.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0005-9470000000-93b8385887342cd7bbd4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 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 - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 10V, Positive-QTOF	splash10-0007-0190000000-dc05206b618b6fb484d7	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 20V, Positive-QTOF	splash10-0002-2790000000-b52bfca2cb815698cb74	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 40V, Positive-QTOF	splash10-02t9-9410000000-5e8dcc5bf9a3aaafcf1c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 10V, Negative-QTOF	splash10-0006-0090000000-155b9e6153766a829bb0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 20V, Negative-QTOF	splash10-0007-3090000000-68c540e36e5d18c17afe	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 40V, Negative-QTOF	splash10-0006-9300000000-cf47e02ab9e4ee4ec4be	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 10V, Positive-QTOF	splash10-0006-0290000000-fd61c9f64c5870b68be3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 20V, Positive-QTOF	splash10-000t-1930000000-2003bb2a8b3db12a8e11	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 40V, Positive-QTOF	splash10-014j-9300000000-ac269bb758707ef9d6d7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 10V, Negative-QTOF	splash10-0006-0090000000-0cd4e84079fb69111ef5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 20V, Negative-QTOF	splash10-014i-1910000000-08dbeb7c6365ea589e4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- 40V, Negative-QTOF	splash10-0006-9510000000-f9650c924bb75346ebd3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

52841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

58638

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

Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]

Showing metabocard for Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]- (HMDB0242146)

MOL for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

3D MOL for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

3D SDF for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

3D-SDF for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

PDB for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

3D PDB for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

SMILES for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

INCHI for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

Structure for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

3D Structure for HMDB0242146 (Acetamide, N-[4-[(2-pyridinylamino)sulfonyl]phenyl]-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra