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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:02:59 UTC

Update Date

2021-09-26 22:54:48 UTC

HMDB ID

HMDB0246006

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,3'-Sulfonyldianiline

Description

3,3'-Sulfonyldianiline, also known as 33-diaminodiphenylsulfone, belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review very few articles have been published on 3,3'-Sulfonyldianiline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,3'-sulfonyldianiline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,3'-Sulfonyldianiline 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

HMDB0246006
     RDKit          3D
3,3'-Sulfonyldianiline
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.0806   -1.0966    1.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -0.3041    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    0.9960    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    1.6881   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.1308   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1655   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.8774   -1.4301 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2537   -2.3521   -1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.2331   -2.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -0.6056   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.4876    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -1.3180    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.2030    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    0.7219    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.8698   -0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    0.5096   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -0.8789    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.9927    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.7670    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    1.4318    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    2.7060   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    1.7237   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.3705    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -2.0086    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.0139    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    2.5946    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    1.9746   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.2482   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -1.9206    0.4691 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  2  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
 14 16  2  0
  6 17  2  0
 17  2  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END


  Mrv1572004221604352D          

 17 18  0  0  0  0            999 V2000
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246006

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=CC(=CC=C1)S(=O)(=O)C1=CC=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2

> <INCHI_KEY>
LJGHYPLBDBRCRZ-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O2S

> <MOLECULAR_WEIGHT>
248.3

> <EXACT_MASS>
248.061948808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.07519831294306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-aminobenzenesulfonyl)aniline

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.2702285519999998

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.659058959779997

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
68.99100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenamine, 3,3'-sulfonylbis-

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246006
     RDKit          3D
3,3'-Sulfonyldianiline
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.0806   -1.0966    1.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -0.3041    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    0.9960    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    1.6881   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.1308   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1655   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.8774   -1.4301 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2537   -2.3521   -1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.2331   -2.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -0.6056   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.4876    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -1.3180    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.2030    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    0.7219    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.8698   -0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    0.5096   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -0.8789    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.9927    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.7670    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    1.4318    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    2.7060   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    1.7237   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.3705    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -2.0086    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.0139    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    2.5946    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    1.9746   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.2482   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -1.9206    0.4691 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  2  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
 14 16  2  0
  6 17  2  0
 17  2  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      -0.564  -2.104   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -2.104   0.564   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -1.334  -0.770   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   11                                                       
CONECT    6    2   12                                                       
CONECT    7    9   11                                                       
CONECT    8   10   12                                                       
CONECT    9    3    7   13                                                  
CONECT   10    4    8   14                                                  
CONECT   11    5    7   17                                                  
CONECT   12    6    8   17                                                  
CONECT   13    9                                                            
CONECT   14   10                                                            
CONECT   15   17                                                            
CONECT   16   17                                                            
CONECT   17   11   12   15   16                                             
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0246006
HETATM    1  N1  UNL     1      -4.081  -1.097   1.706  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.325  -0.304   0.786  1.00  0.00           C  
HETATM    3  C2  UNL     1      -3.680   0.996   0.485  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.897   1.688  -0.412  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.785   1.131  -1.009  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.459  -0.165  -0.688  1.00  0.00           C  
HETATM    7  S1  UNL     1      -0.067  -0.877  -1.430  1.00  0.00           S  
HETATM    8  O1  UNL     1      -0.254  -2.352  -1.584  1.00  0.00           O  
HETATM    9  O2  UNL     1       0.175  -0.233  -2.776  1.00  0.00           O  
HETATM   10  C6  UNL     1       1.387  -0.606  -0.480  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.787  -1.488   0.495  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.916  -1.318   1.263  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.681  -0.203   1.039  1.00  0.00           C  
HETATM   14  C10 UNL     1       3.332   0.722   0.073  1.00  0.00           C  
HETATM   15  N2  UNL     1       4.122   1.870  -0.155  1.00  0.00           N  
HETATM   16  C11 UNL     1       2.176   0.510  -0.685  1.00  0.00           C  
HETATM   17  C12 UNL     1      -2.223  -0.879   0.203  1.00  0.00           C  
HETATM   18  H1  UNL     1      -4.472  -1.993   1.383  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.228  -0.767   2.684  1.00  0.00           H  
HETATM   20  H3  UNL     1      -4.557   1.432   0.958  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.145   2.706  -0.671  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.198   1.724  -1.714  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.196  -2.370   0.683  1.00  0.00           H  
HETATM   24  H7  UNL     1       3.237  -2.009   2.032  1.00  0.00           H  
HETATM   25  H8  UNL     1       4.593  -0.014   1.622  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.183   2.595   0.579  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.629   1.975  -1.050  1.00  0.00           H  
HETATM   28  H11 UNL     1       1.926   1.248  -1.433  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.970  -1.921   0.469  1.00  0.00           H  
CONECT    1    2   18   19
CONECT    2    3    3   17
CONECT    3    4   20
CONECT    4    5    5   21
CONECT    5    6   22
CONECT    6    7   17   17
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   11   11   16
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   14   25
CONECT   14   15   16   16
CONECT   15   26   27
CONECT   16   28
CONECT   17   29
END

HMDB0246006
     RDKit          3D
3,3'-Sulfonyldianiline
 29 30  0  0  0  0  0  0  0  0999 V2000
   -4.0806   -1.0966    1.7063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -0.3041    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    0.9960    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    1.6881   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.1308   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -0.1655   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -0.8774   -1.4301 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.2537   -2.3521   -1.5842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -0.2331   -2.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -0.6056   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.4876    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -1.3180    1.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6806   -0.2030    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316    0.7219    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    1.8698   -0.1555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    0.5096   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -0.8789    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.9927    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2280   -0.7670    2.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5571    1.4318    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    2.7060   -0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    1.7237   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959   -2.3705    0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2366   -2.0086    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5933   -0.0139    1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    2.5946    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    1.9746   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261    1.2482   -1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -1.9206    0.4691 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  2  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
 14 16  2  0
  6 17  2  0
 17  2  1  0
 16 10  1  0
  1 18  1  0
  1 19  1  0
  3 20  1  0
  4 21  1  0
  5 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
 15 26  1  0
 15 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,3'-Sulphonyldianiline	Generator
33-Diaminodiphenylsulfone	HMDB
33-Diaminodiphenylsulphone	HMDB
3-(3-Aminobenzenesulphonyl)aniline	HMDB

Chemical Formula

C₁₂H₁₂N₂O₂S

Average Molecular Weight

248.3

Monoisotopic Molecular Weight

248.061948808

IUPAC Name

3-(3-aminobenzenesulfonyl)aniline

Traditional Name

benzenamine, 3,3'-sulfonylbis-

CAS Registry Number

Not Available

SMILES

NC1=CC(=CC=C1)S(=O)(=O)C1=CC=CC(N)=C1

InChI Identifier

InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2

InChI Key

LJGHYPLBDBRCRZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonyl compounds

Direct Parent

Benzenesulfonyl compounds

Alternative Parents

Substituents

Benzenesulfonyl group
Aniline or substituted anilines
Sulfonyl
Sulfone
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.13	ALOGPS
logP	1.27	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	2.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	86.18 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	68.99 m³·mol⁻¹	ChemAxon
Polarizability	25.08 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]+	165.816	30932474
DeepCCS	[M-H]-	163.458	30932474
DeepCCS	[M-2H]-	196.432	30932474
DeepCCS	[M+Na]+	171.909	30932474
AllCCS	[M+H]+	156.6	32859911
AllCCS	[M+H-H2O]+	152.8	32859911
AllCCS	[M+NH4]+	160.1	32859911
AllCCS	[M+Na]+	161.2	32859911
AllCCS	[M-H]-	152.1	32859911
AllCCS	[M+Na-2H]-	152.0	32859911
AllCCS	[M+HCOO]-	152.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Sulfonyldianiline	NC1=CC(=CC=C1)S(=O)(=O)C1=CC=CC(N)=C1	4376.3	Standard polar	33892256
3,3'-Sulfonyldianiline	NC1=CC(=CC=C1)S(=O)(=O)C1=CC=CC(N)=C1	2882.7	Standard non polar	33892256
3,3'-Sulfonyldianiline	NC1=CC(=CC=C1)S(=O)(=O)C1=CC=CC(N)=C1	2786.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,3'-Sulfonyldianiline,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1	2798.0	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1	2520.0	Standard non polar	33892256
3,3'-Sulfonyldianiline,1TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1	3553.1	Standard polar	33892256
3,3'-Sulfonyldianiline,2TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N[Si](C)(C)C)=C2)=C1	2929.2	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,2TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N[Si](C)(C)C)=C2)=C1	2567.7	Standard non polar	33892256
3,3'-Sulfonyldianiline,2TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N[Si](C)(C)C)=C2)=C1	3113.2	Standard polar	33892256
3,3'-Sulfonyldianiline,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1)[Si](C)(C)C	2772.7	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1)[Si](C)(C)C	2627.2	Standard non polar	33892256
3,3'-Sulfonyldianiline,2TMS,isomer #2	C[Si](C)(C)N(C1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1)[Si](C)(C)C	3344.2	Standard polar	33892256
3,3'-Sulfonyldianiline,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	2833.1	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	2672.4	Standard non polar	33892256
3,3'-Sulfonyldianiline,3TMS,isomer #1	C[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N([Si](C)(C)C)[Si](C)(C)C)=C2)=C1	2939.6	Standard polar	33892256
3,3'-Sulfonyldianiline,4TMS,isomer #1	C[Si](C)(C)N(C1=CC(S(=O)(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2)=CC=C1)[Si](C)(C)C	2756.9	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,4TMS,isomer #1	C[Si](C)(C)N(C1=CC(S(=O)(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2)=CC=C1)[Si](C)(C)C	2773.0	Standard non polar	33892256
3,3'-Sulfonyldianiline,4TMS,isomer #1	C[Si](C)(C)N(C1=CC(S(=O)(=O)C2=CC(N([Si](C)(C)C)[Si](C)(C)C)=CC=C2)=CC=C1)[Si](C)(C)C	2750.8	Standard polar	33892256
3,3'-Sulfonyldianiline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1	3059.7	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1	2760.0	Standard non polar	33892256
3,3'-Sulfonyldianiline,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1	3579.2	Standard polar	33892256
3,3'-Sulfonyldianiline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N[Si](C)(C)C(C)(C)C)=C2)=C1	3454.7	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N[Si](C)(C)C(C)(C)C)=C2)=C1	3020.4	Standard non polar	33892256
3,3'-Sulfonyldianiline,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N[Si](C)(C)C(C)(C)C)=C2)=C1	3232.2	Standard polar	33892256
3,3'-Sulfonyldianiline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1)[Si](C)(C)C(C)(C)C	3245.8	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1)[Si](C)(C)C(C)(C)C	3053.9	Standard non polar	33892256
3,3'-Sulfonyldianiline,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=CC=CC(S(=O)(=O)C2=CC=CC(N)=C2)=C1)[Si](C)(C)C(C)(C)C	3357.7	Standard polar	33892256
3,3'-Sulfonyldianiline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	3539.8	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	3285.7	Standard non polar	33892256
3,3'-Sulfonyldianiline,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=CC=CC(S(=O)(=O)C2=CC=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C2)=C1	3166.2	Standard polar	33892256
3,3'-Sulfonyldianiline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2)=CC=C1)[Si](C)(C)C(C)(C)C	3664.9	Semi standard non polar	33892256
3,3'-Sulfonyldianiline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2)=CC=C1)[Si](C)(C)C(C)(C)C	3550.2	Standard non polar	33892256
3,3'-Sulfonyldianiline,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC(S(=O)(=O)C2=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C2)=CC=C1)[Si](C)(C)C(C)(C)C	3051.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Sulfonyldianiline GC-MS (Non-derivatized) - 70eV, Positive	splash10-0535-8590000000-ceaceafecdf88b0bf872	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,3'-Sulfonyldianiline 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 45V, Positive-QTOF	splash10-0a4i-4900000000-ce5e113487af64fde872	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 60V, Positive-QTOF	splash10-0a4l-9800000000-bf41161166d95057d2db	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 30V, Positive-QTOF	splash10-0a4i-1910000000-5193abbccb6daa244a79	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 15V, Positive-QTOF	splash10-052b-0890000000-8351ebd3452770ee806e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 75V, Positive-QTOF	splash10-05mo-9400000000-af4fc1564c7979558790	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 90V, Positive-QTOF	splash10-014l-9200000000-e1fe6b36bd0bb911ce6f	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 10V, Positive-QTOF	splash10-0002-0090000000-faba2274d3546e53e69b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 20V, Positive-QTOF	splash10-0002-0090000000-4feb00bb64d4f2475c7f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 40V, Positive-QTOF	splash10-06di-9660000000-c96cf8bcfc1c7feea7b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 10V, Negative-QTOF	splash10-0002-0090000000-58dad3ad62e6b74df83f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 20V, Negative-QTOF	splash10-0002-0090000000-ae0f2ed949428258670f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 40V, Negative-QTOF	splash10-0002-1090000000-3482a17a4b883d15bb14	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 10V, Negative-QTOF	splash10-0002-0090000000-409760192e17bc5104c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 20V, Negative-QTOF	splash10-0002-0090000000-409760192e17bc5104c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 40V, Negative-QTOF	splash10-05ai-0930000000-6dc151f411c42e047b8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 10V, Positive-QTOF	splash10-0002-0090000000-e4262317f61a8fe26ef8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 20V, Positive-QTOF	splash10-0002-2090000000-4c60c0ca90354d08d885	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,3'-Sulfonyldianiline 40V, Positive-QTOF	splash10-00kf-9000000000-92f167ba726aeede8615	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

11248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11741

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 3,3'-Sulfonyldianiline (HMDB0246006)

MOL for HMDB0246006 (3,3'-Sulfonyldianiline)

3D MOL for HMDB0246006 (3,3'-Sulfonyldianiline)

3D SDF for HMDB0246006 (3,3'-Sulfonyldianiline)

3D-SDF for HMDB0246006 (3,3'-Sulfonyldianiline)

PDB for HMDB0246006 (3,3'-Sulfonyldianiline)

3D PDB for HMDB0246006 (3,3'-Sulfonyldianiline)

SMILES for HMDB0246006 (3,3'-Sulfonyldianiline)

INCHI for HMDB0246006 (3,3'-Sulfonyldianiline)

Structure for HMDB0246006 (3,3'-Sulfonyldianiline)

3D Structure for HMDB0246006 (3,3'-Sulfonyldianiline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra