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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:10:40 UTC

Update Date

2021-09-26 22:50:31 UTC

HMDB ID

HMDB0243490

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide

Description

N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide, also known as acsmm or N(4)-acetylsulfamonomethoxine, 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 a small amount of articles have been published on N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0243490
     RDKit          3D
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -4.1040    2.0990    2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    1.5664    1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.2173    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -0.2525   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -1.5550   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.0872   -1.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.2765   -2.8506 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2706   -2.2252   -3.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.1304   -3.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.7154   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -1.6559   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -1.2970   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    0.0321   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.3099    0.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    1.5016    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    1.6987    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    2.4193    1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    0.9232   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    0.5733   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -2.3816   -0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.9539    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.6590    1.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    2.7856    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    1.2883    2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    2.6577    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    0.4432   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -3.1288   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -2.6936   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -2.0414   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.4365    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.7073    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.8864    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    1.6790    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    1.9733   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    1.3520   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423   -2.6240    1.5080 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 19 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
M  END


  Mrv1652309102122102D          

 22 23  0  0  0  0            999 V2000
    2.1434    0.4125    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
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    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
    3.5724   -2.0625    0.0000 C   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
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   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
    0.7145   -5.3625    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
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243490

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=NC=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N4O4S/c1-9(18)16-10-3-5-11(6-4-10)22(19,20)17-12-7-13(21-2)15-8-14-12/h3-8H,1-2H3,(H,16,18)(H,14,15,17)

> <INCHI_KEY>
GYUQXNLLHFAYDF-UHFFFAOYSA-N

> <FORMULA>
C13H14N4O4S

> <MOLECULAR_WEIGHT>
322.34

> <EXACT_MASS>
322.073576121

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.878307476335607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl}acetamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.8063549016666662

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.884066764738257

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.455631458550938

> <JCHEM_PKA_STRONGEST_BASIC>
2.5214007036767883

> <JCHEM_POLAR_SURFACE_AREA>
110.28

> <JCHEM_REFRACTIVITY>
81.5077

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243490
     RDKit          3D
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -4.1040    2.0990    2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    1.5664    1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.2173    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -0.2525   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -1.5550   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.0872   -1.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.2765   -2.8506 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2706   -2.2252   -3.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.1304   -3.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.7154   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -1.6559   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -1.2970   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    0.0321   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.3099    0.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    1.5016    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    1.6987    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    2.4193    1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    0.9232   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    0.5733   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -2.3816   -0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.9539    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.6590    1.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    2.7856    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    1.2883    2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    2.6577    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    0.4432   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -3.1288   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -2.6936   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -2.0414   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.4365    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.7073    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.8864    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    1.6790    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    1.9733   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    1.3520   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423   -2.6240    1.5080 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 19 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667  -1.540   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       5.335  -1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0       5.335  -7.700   0.000  0.00  0.00           S+0
HETATM   12  O   UNK     0       3.795  -7.700   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       6.875  -7.700   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   17   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0243490
HETATM    1  C1  UNL     1      -4.104   2.099   2.149  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.354   1.566   1.075  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.454   0.217   0.726  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.690  -0.252  -0.343  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.710  -1.555  -0.770  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.978  -2.087  -1.853  1.00  0.00           N  
HETATM    7  S1  UNL     1      -0.865  -1.276  -2.851  1.00  0.00           S  
HETATM    8  O2  UNL     1      -0.271  -2.225  -3.881  1.00  0.00           O  
HETATM    9  O3  UNL     1      -1.497  -0.130  -3.598  1.00  0.00           O  
HETATM   10  C5  UNL     1       0.485  -0.715  -1.894  1.00  0.00           C  
HETATM   11  C6  UNL     1       1.427  -1.656  -1.542  1.00  0.00           C  
HETATM   12  C7  UNL     1       2.523  -1.297  -0.818  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.764   0.032  -0.388  1.00  0.00           C  
HETATM   14  N2  UNL     1       3.933   0.310   0.342  1.00  0.00           N  
HETATM   15  C9  UNL     1       4.157   1.502   1.038  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.472   1.699   1.794  1.00  0.00           C  
HETATM   17  O4  UNL     1       3.312   2.419   1.064  1.00  0.00           O  
HETATM   18  C11 UNL     1       1.804   0.923  -0.761  1.00  0.00           C  
HETATM   19  C12 UNL     1       0.670   0.573  -1.506  1.00  0.00           C  
HETATM   20  N3  UNL     1      -3.544  -2.382  -0.067  1.00  0.00           N  
HETATM   21  C13 UNL     1      -4.286  -1.954   0.962  1.00  0.00           C  
HETATM   22  N4  UNL     1      -4.242  -0.659   1.357  1.00  0.00           N  
HETATM   23  H1  UNL     1      -3.418   2.786   2.702  1.00  0.00           H  
HETATM   24  H2  UNL     1      -4.467   1.288   2.831  1.00  0.00           H  
HETATM   25  H3  UNL     1      -4.959   2.658   1.705  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.060   0.443  -0.872  1.00  0.00           H  
HETATM   27  H5  UNL     1      -2.125  -3.129  -2.098  1.00  0.00           H  
HETATM   28  H6  UNL     1       1.311  -2.694  -1.836  1.00  0.00           H  
HETATM   29  H7  UNL     1       3.264  -2.041  -0.542  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.707  -0.436   0.369  1.00  0.00           H  
HETATM   31  H9  UNL     1       5.482   2.707   2.247  1.00  0.00           H  
HETATM   32  H10 UNL     1       5.539   0.886   2.527  1.00  0.00           H  
HETATM   33  H11 UNL     1       6.262   1.679   1.017  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.917   1.973  -0.481  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.063   1.352  -1.775  1.00  0.00           H  
HETATM   36  H14 UNL     1      -4.942  -2.624   1.508  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   26
CONECT    5    6   20   20
CONECT    6    7   27
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   19
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   18
CONECT   14   15   30
CONECT   15   16   17   17
CONECT   16   31   32   33
CONECT   18   19   19   34
CONECT   19   35
CONECT   20   21
CONECT   21   22   22   36
END

HMDB0243490
     RDKit          3D
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide
 36 37  0  0  0  0  0  0  0  0999 V2000
   -4.1040    2.0990    2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3542    1.5664    1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.2173    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903   -0.2525   -0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7096   -1.5550   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.0872   -1.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.2765   -2.8506 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2706   -2.2252   -3.8807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -0.1304   -3.5983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.7154   -1.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -1.6559   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -1.2970   -0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    0.0321   -0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.3099    0.3417 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    1.5016    1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721    1.6987    1.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3118    2.4193    1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041    0.9232   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    0.5733   -1.5061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438   -2.3816   -0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2864   -1.9539    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -0.6590    1.3574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4177    2.7856    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4667    1.2883    2.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594    2.6577    1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0596    0.4432   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -3.1288   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -2.6936   -1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641   -2.0414   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -0.4365    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4819    2.7073    2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5388    0.8864    2.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616    1.6790    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    1.9733   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    1.3520   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423   -2.6240    1.5080 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  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  2  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22  3  1  0
 19 10  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  4 26  1  0
  6 27  1  0
 11 28  1  0
 12 29  1  0
 14 30  1  0
 16 31  1  0
 16 32  1  0
 16 33  1  0
 18 34  1  0
 19 35  1  0
 21 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[4-[(6-Methoxypyrimidin-4-yl)sulphamoyl]phenyl]acetamide	Generator
AcSMM	HMDB
N(4)-Acetylsulfamonomethoxine	HMDB

Chemical Formula

C₁₃H₁₄N₄O₄S

Average Molecular Weight

322.34

Monoisotopic Molecular Weight

322.073576121

IUPAC Name

N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl}acetamide

Traditional Name

N-{4-[(6-methoxypyrimidin-4-yl)sulfamoyl]phenyl}acetamide

CAS Registry Number

Not Available

SMILES

COC1=NC=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=C1

InChI Identifier

InChI=1S/C13H14N4O4S/c1-9(18)16-10-3-5-11(6-4-10)22(19,20)17-12-7-13(21-2)15-8-14-12/h3-8H,1-2H3,(H,16,18)(H,14,15,17)

InChI Key

GYUQXNLLHFAYDF-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
Alkyl aryl ether
Pyrimidine
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
Ether
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Carbonyl group
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	0.76	ALOGPS
logP	0.81	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.46	ChemAxon
pKa (Strongest Basic)	2.52	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.28 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	81.51 m³·mol⁻¹	ChemAxon
Polarizability	30.88 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]+	173.753	30932474
DeepCCS	[M-H]-	171.395	30932474
DeepCCS	[M-2H]-	204.999	30932474
DeepCCS	[M+Na]+	180.259	30932474
AllCCS	[M+H]+	173.6	32859911
AllCCS	[M+H-H2O]+	170.4	32859911
AllCCS	[M+NH4]+	176.6	32859911
AllCCS	[M+Na]+	177.4	32859911
AllCCS	[M-H]-	170.7	32859911
AllCCS	[M+Na-2H]-	170.6	32859911
AllCCS	[M+HCOO]-	170.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide	COC1=NC=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=C1	4225.2	Standard polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide	COC1=NC=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=C1	3050.2	Standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide	COC1=NC=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=C1	3059.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=NC=N1	2993.3	Semi standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=NC=N1	2782.0	Standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=NC=N1	4322.9	Standard polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C)C=C2)=NC=N1	2841.2	Semi standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C)C=C2)=NC=N1	2733.2	Standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C)C=C2)=NC=N1	4313.3	Standard polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C)C=C2)=NC=N1	2664.7	Semi standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C)C=C2)=NC=N1	2796.2	Standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,2TMS,isomer #1	COC1=CC(N([Si](C)(C)C)S(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C)C=C2)=NC=N1	3864.2	Standard polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=NC=N1	3300.8	Semi standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=NC=N1	3013.0	Standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=NC=N1	4297.7	Standard polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TBDMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C2)=NC=N1	3084.9	Semi standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TBDMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C2)=NC=N1	2961.3	Standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,1TBDMS,isomer #2	COC1=CC(NS(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C2)=NC=N1	4286.9	Standard polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,2TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C2)=NC=N1	3157.0	Semi standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,2TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C2)=NC=N1	3262.0	Standard non polar	33892256
N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide,2TBDMS,isomer #1	COC1=CC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=C(N(C(C)=O)[Si](C)(C)C(C)(C)C)C=C2)=NC=N1	3875.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0563-2952000000-c2d5e05e5e57c767842b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide 10V, Negative-QTOF	splash10-00di-0039000000-0c973e0c3f0ebfc21ace	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide 20V, Negative-QTOF	splash10-00c0-2961000000-55269ae6109d95b33736	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide 40V, Negative-QTOF	splash10-00l6-8900000000-73412c2f11ce36c9642a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide 10V, Positive-QTOF	splash10-00di-0009000000-81e54333a7586daf09dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide 20V, Positive-QTOF	splash10-00e9-1913000000-782d544fc4d3173e8fb6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide 40V, Positive-QTOF	splash10-000x-9830000000-1fe6eef17ab2a888dad4	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

141226

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160729

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide (HMDB0243490)

MOL for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

3D MOL for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

3D SDF for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

3D-SDF for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

PDB for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

3D PDB for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

SMILES for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

INCHI for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

Structure for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

3D Structure for HMDB0243490 (N-[4-[(6-Methoxypyrimidin-4-yl)sulfamoyl]phenyl]acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra