Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:12:41 UTC

Update Date

2021-09-26 23:02:48 UTC

HMDB ID

HMDB0251030

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Desaminosulfamethazine

Description

N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide 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 significant number of articles have been published on N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Desaminosulfamethazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Desaminosulfamethazine 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

HMDB0251030
     RDKit          3D
Desaminosulfamethazine
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.2520    1.9182   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.0805   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -0.1710   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.9648   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -2.3043   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.4580    0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    0.7447    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    1.2929    1.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    0.4209    2.2707 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0325    1.1680    3.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -0.8694    2.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.0436    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.9289    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    0.6205   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257   -0.5770   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -1.4773   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -1.1362    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    1.4984    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    1.4079   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    2.8642   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    2.1126    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.5830   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -2.7025   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -2.2256   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -2.9991   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    2.2523    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.8612    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    1.3112   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.7883   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.4203   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -1.8490    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  2  0
 18  2  1  0
 17 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END


  Mrv1652309112110122D          

 18 19  0  0  0  0            999 V2000
    2.1434   -1.2375    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   -2.4750    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   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -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
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251030

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(C)=NC(NS(=O)(=O)C2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2S/c1-9-8-10(2)14-12(13-9)15-18(16,17)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

> <INCHI_KEY>
YREOGEATBXGQCH-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O2S

> <MOLECULAR_WEIGHT>
263.32

> <EXACT_MASS>
263.072847845

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.508733976647996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.4789271

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.870362955939952

> <JCHEM_PKA_STRONGEST_BASIC>
-1.972099181250829

> <JCHEM_POLAR_SURFACE_AREA>
71.95

> <JCHEM_REFRACTIVITY>
68.68350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251030
     RDKit          3D
Desaminosulfamethazine
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.2520    1.9182   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.0805   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -0.1710   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.9648   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -2.3043   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.4580    0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    0.7447    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    1.2929    1.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    0.4209    2.2707 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0325    1.1680    3.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -0.8694    2.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.0436    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.9289    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    0.6205   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257   -0.5770   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -1.4773   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -1.1362    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    1.4984    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    1.4079   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    2.8642   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    2.1126    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.5830   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -2.7025   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -2.2256   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -2.9991   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    2.2523    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.8612    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    1.3112   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.7883   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.4203   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -1.8490    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  2  0
 18  2  1  0
 17 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       4.001  -6.930   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       0.000  -6.160   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       0.770  -4.826   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.770  -7.494   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    4                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0251030
HETATM    1  C1  UNL     1      -4.252   1.918  -0.613  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.080   1.081  -0.269  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.945  -0.171  -0.817  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.854  -0.965  -0.504  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.739  -2.304  -1.110  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.950  -0.458   0.350  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.056   0.745   0.892  1.00  0.00           C  
HETATM    8  N2  UNL     1      -0.102   1.293   1.799  1.00  0.00           N  
HETATM    9  S1  UNL     1       1.291   0.421   2.271  1.00  0.00           S  
HETATM   10  O1  UNL     1       2.032   1.168   3.350  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.835  -0.869   2.894  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.340   0.044   0.928  1.00  0.00           C  
HETATM   13  C8  UNL     1       3.333   0.929   0.504  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.161   0.620  -0.556  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.026  -0.577  -1.226  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.046  -1.477  -0.826  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.221  -1.136   0.254  1.00  0.00           C  
HETATM   18  N3  UNL     1      -2.133   1.498   0.568  1.00  0.00           N  
HETATM   19  H1  UNL     1      -4.900   1.408  -1.333  1.00  0.00           H  
HETATM   20  H2  UNL     1      -3.873   2.864  -1.050  1.00  0.00           H  
HETATM   21  H3  UNL     1      -4.802   2.113   0.333  1.00  0.00           H  
HETATM   22  H4  UNL     1      -3.668  -0.583  -1.503  1.00  0.00           H  
HETATM   23  H5  UNL     1      -0.731  -2.703  -0.842  1.00  0.00           H  
HETATM   24  H6  UNL     1      -1.818  -2.226  -2.232  1.00  0.00           H  
HETATM   25  H7  UNL     1      -2.537  -2.999  -0.805  1.00  0.00           H  
HETATM   26  H8  UNL     1      -0.249   2.252   2.192  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.410   1.861   1.056  1.00  0.00           H  
HETATM   28  H10 UNL     1       4.927   1.311  -0.878  1.00  0.00           H  
HETATM   29  H11 UNL     1       4.678  -0.788  -2.041  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.934  -2.420  -1.348  1.00  0.00           H  
HETATM   31  H13 UNL     1       1.455  -1.849   0.565  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   18
CONECT    3    4   22
CONECT    4    5    6    6
CONECT    5   23   24   25
CONECT    6    7
CONECT    7    8   18   18
CONECT    8    9   26
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   13   17
CONECT   13   14   27
CONECT   14   15   15   28
CONECT   15   16   29
CONECT   16   17   17   30
CONECT   17   31
END

HMDB0251030
     RDKit          3D
Desaminosulfamethazine
 31 32  0  0  0  0  0  0  0  0999 V2000
   -4.2520    1.9182   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0803    1.0805   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9451   -0.1710   -0.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.9648   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -2.3043   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -0.4580    0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    0.7447    0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    1.2929    1.7992 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909    0.4209    2.2707 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0325    1.1680    3.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -0.8694    2.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.0436    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    0.9289    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1605    0.6205   -0.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257   -0.5770   -1.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -1.4773   -0.8257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212   -1.1362    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1326    1.4984    0.5676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8998    1.4079   -1.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8727    2.8642   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    2.1126    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -0.5830   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306   -2.7025   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -2.2256   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365   -2.9991   -0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    2.2523    2.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098    1.8612    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    1.3112   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -0.7883   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9338   -2.4203   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549   -1.8490    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  2  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  7 18  2  0
 18  2  1  0
 17 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  5 23  1  0
  5 24  1  0
  5 25  1  0
  8 26  1  0
 13 27  1  0
 14 28  1  0
 15 29  1  0
 16 30  1  0
 17 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(4,6-Dimethylpyrimidin-2-yl)benzenesulphonamide	Generator
Desaminosulphamethazine	Generator
N-(4,6-Dimethyl-2-pyrimidinyl)-benzenesulfonamide	MeSH

Chemical Formula

C₁₂H₁₃N₃O₂S

Average Molecular Weight

263.32

Monoisotopic Molecular Weight

263.072847845

IUPAC Name

N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

Traditional Name

N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CC1=CC(C)=NC(NS(=O)(=O)C2=CC=CC=C2)=N1

InChI Identifier

InChI=1S/C12H13N3O2S/c1-9-8-10(2)14-12(13-9)15-18(16,17)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

InChI Key

YREOGEATBXGQCH-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Organosulfur compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.29	ALOGPS
logP	1.48	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	6.87	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.95 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.68 m³·mol⁻¹	ChemAxon
Polarizability	26.51 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]+	158.637	30932474
DeepCCS	[M-H]-	156.279	30932474
DeepCCS	[M-2H]-	189.26	30932474
DeepCCS	[M+Na]+	164.73	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Desaminosulfamethazine	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=CC=C2)=N1	3316.6	Standard polar	33892256
Desaminosulfamethazine	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=CC=C2)=N1	2174.6	Standard non polar	33892256
Desaminosulfamethazine	CC1=CC(C)=NC(NS(=O)(=O)C2=CC=CC=C2)=N1	2163.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Desaminosulfamethazine,1TMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2)=N1	2117.9	Semi standard non polar	33892256
Desaminosulfamethazine,1TMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2)=N1	2156.5	Standard non polar	33892256
Desaminosulfamethazine,1TMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C)S(=O)(=O)C2=CC=CC=C2)=N1	3236.6	Standard polar	33892256
Desaminosulfamethazine,1TBDMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2)=N1	2337.7	Semi standard non polar	33892256
Desaminosulfamethazine,1TBDMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2)=N1	2367.1	Standard non polar	33892256
Desaminosulfamethazine,1TBDMS,isomer #1	CC1=CC(C)=NC(N([Si](C)(C)C(C)(C)C)S(=O)(=O)C2=CC=CC=C2)=N1	3243.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Desaminosulfamethazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-6930000000-21fe327001c4d3ae937e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Desaminosulfamethazine 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 - Desaminosulfamethazine 10V, Positive-QTOF	splash10-03di-0090000000-4aa4d63d1c828c4c20e6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desaminosulfamethazine 20V, Positive-QTOF	splash10-03dl-0980000000-0f33320a2aea884f489d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desaminosulfamethazine 40V, Positive-QTOF	splash10-0gdi-9100000000-93b9128ae39a191dbb72	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desaminosulfamethazine 10V, Negative-QTOF	splash10-03di-0090000000-0c009a908c5f9fcb890e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desaminosulfamethazine 20V, Negative-QTOF	splash10-00di-0930000000-1f66b482a9caf0c8d279	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Desaminosulfamethazine 40V, Negative-QTOF	splash10-00di-3900000000-2a36064cfe35f95b7a74	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

163666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

188299

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 Desaminosulfamethazine (HMDB0251030)

MOL for HMDB0251030 (Desaminosulfamethazine)

3D MOL for HMDB0251030 (Desaminosulfamethazine)

3D SDF for HMDB0251030 (Desaminosulfamethazine)

3D-SDF for HMDB0251030 (Desaminosulfamethazine)

PDB for HMDB0251030 (Desaminosulfamethazine)

3D PDB for HMDB0251030 (Desaminosulfamethazine)

SMILES for HMDB0251030 (Desaminosulfamethazine)

INCHI for HMDB0251030 (Desaminosulfamethazine)

Structure for HMDB0251030 (Desaminosulfamethazine)

3D Structure for HMDB0251030 (Desaminosulfamethazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra