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

2021-09-10 23:35:48 UTC

Update Date

2021-09-26 22:55:45 UTC

HMDB ID

HMDB0246580

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate

Description

(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate, also known as 4-sulfamoylphenyl 4-guanidinobenzoate methanesulfonate, belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). (4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate 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

HMDB0246580
     RDKit          3D
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
 37 38  0  0  0  0  0  0  0  0999 V2000
   -6.1355   -0.8713    0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852    0.2983   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    0.6323   -0.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010    1.0566   -0.6670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.8262   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    0.5222    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.2888    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.3592    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.1243    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.1513    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    0.2108   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -0.0020    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -1.2692   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.5119    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937   -0.4978    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686   -0.8160    0.8273 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.5556   -0.6308   -0.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.1502    1.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -2.2029    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    0.7783    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    1.0414    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.6659   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.8989   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541   -0.9052    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416   -1.7187    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5136    0.6885   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935    0.8324   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    0.4698    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.0524    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.1012   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -2.5046    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.0572   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697   -0.1218   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    1.5654    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    2.0483    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    0.7194   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    1.1323   -2.3113 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  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END

  Mrv1652309112101362D          

 23 24  0  0  0  0            999 V2000
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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   -2.4750    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.0000    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
    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 N   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
    0.7145   -5.3625    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
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 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
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246580

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(N)=NC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O4S/c15-14(16)18-10-3-1-9(2-4-10)13(19)22-11-5-7-12(8-6-11)23(17,20)21/h1-8H,(H4,15,16,18)(H2,17,20,21)

> <INCHI_KEY>
YFUQTMNUQVFBBS-UHFFFAOYSA-N

> <FORMULA>
C14H14N4O4S

> <MOLECULAR_WEIGHT>
334.35

> <EXACT_MASS>
334.073576121

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.14827538465702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-sulfamoylphenyl 4-[(diaminomethylidene)amino]benzoate

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.7147861145756162

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.311808268212273

> <JCHEM_PKA_STRONGEST_BASIC>
8.61655938810728

> <JCHEM_POLAR_SURFACE_AREA>
150.86

> <JCHEM_REFRACTIVITY>
86.09320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfamoylphenyl 4-[(diaminomethylidene)amino]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246580
     RDKit          3D
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
 37 38  0  0  0  0  0  0  0  0999 V2000
   -6.1355   -0.8713    0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852    0.2983   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    0.6323   -0.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010    1.0566   -0.6670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.8262   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    0.5222    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.2888    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.3592    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.1243    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.1513    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    0.2108   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -0.0020    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -1.2692   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.5119    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937   -0.4978    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686   -0.8160    0.8273 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.5556   -0.6308   -0.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.1502    1.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -2.2029    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    0.7783    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    1.0414    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.6659   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.8989   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541   -0.9052    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416   -1.7187    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5136    0.6885   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935    0.8324   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    0.4698    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.0524    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.1012   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -2.5046    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.0572   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697   -0.1218   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    1.5654    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    2.0483    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    0.7194   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    1.1323   -2.3113 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  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  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  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   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  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM   17  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       2.874   3.850   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.667  -9.240   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0246580
HETATM    1  N1  UNL     1      -6.135  -0.871   0.433  1.00  0.00           N  
HETATM    2  C1  UNL     1      -6.385   0.298  -0.336  1.00  0.00           C  
HETATM    3  N2  UNL     1      -7.708   0.632  -0.739  1.00  0.00           N  
HETATM    4  N3  UNL     1      -5.401   1.057  -0.667  1.00  0.00           N  
HETATM    5  C2  UNL     1      -4.058   0.826  -0.326  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.710   0.522   0.978  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.390   0.289   1.351  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.392   0.359   0.406  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.015   0.124   0.738  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.362  -0.151   1.897  1.00  0.00           O  
HETATM   11  O2  UNL     1       0.966   0.211  -0.250  1.00  0.00           O  
HETATM   12  C7  UNL     1       2.312  -0.002   0.009  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.832  -1.269  -0.104  1.00  0.00           C  
HETATM   14  C9  UNL     1       4.161  -1.512   0.146  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.994  -0.498   0.514  1.00  0.00           C  
HETATM   16  S1  UNL     1       6.669  -0.816   0.827  1.00  0.00           S  
HETATM   17  N4  UNL     1       7.556  -0.631  -0.649  1.00  0.00           N  
HETATM   18  O3  UNL     1       7.150   0.150   1.872  1.00  0.00           O  
HETATM   19  O4  UNL     1       6.836  -2.203   1.378  1.00  0.00           O  
HETATM   20  C11 UNL     1       4.453   0.778   0.624  1.00  0.00           C  
HETATM   21  C12 UNL     1       3.122   1.041   0.377  1.00  0.00           C  
HETATM   22  C13 UNL     1      -1.761   0.666  -0.900  1.00  0.00           C  
HETATM   23  C14 UNL     1      -3.054   0.899  -1.287  1.00  0.00           C  
HETATM   24  H1  UNL     1      -6.454  -0.905   1.425  1.00  0.00           H  
HETATM   25  H2  UNL     1      -5.642  -1.719   0.059  1.00  0.00           H  
HETATM   26  H3  UNL     1      -8.514   0.689  -0.079  1.00  0.00           H  
HETATM   27  H4  UNL     1      -7.894   0.832  -1.740  1.00  0.00           H  
HETATM   28  H5  UNL     1      -4.511   0.470   1.715  1.00  0.00           H  
HETATM   29  H6  UNL     1      -2.150   0.052   2.384  1.00  0.00           H  
HETATM   30  H7  UNL     1       2.193  -2.101  -0.396  1.00  0.00           H  
HETATM   31  H8  UNL     1       4.577  -2.505   0.060  1.00  0.00           H  
HETATM   32  H9  UNL     1       8.397  -0.057  -0.458  1.00  0.00           H  
HETATM   33  H10 UNL     1       6.970  -0.122  -1.374  1.00  0.00           H  
HETATM   34  H11 UNL     1       5.122   1.565   0.914  1.00  0.00           H  
HETATM   35  H12 UNL     1       2.717   2.048   0.469  1.00  0.00           H  
HETATM   36  H13 UNL     1      -0.955   0.719  -1.650  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.288   1.132  -2.311  1.00  0.00           H  
CONECT    1    2   24   25
CONECT    2    3    4    4
CONECT    3   26   27
CONECT    4    5
CONECT    5    6    6   23
CONECT    6    7   28
CONECT    7    8    8   29
CONECT    8    9   22
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   13   21
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   16   20
CONECT   16   17   18   18   19
CONECT   16   19
CONECT   17   32   33
CONECT   20   21   21   34
CONECT   21   35
CONECT   22   23   23   36
CONECT   23   37
END

HMDB0246580
     RDKit          3D
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
 37 38  0  0  0  0  0  0  0  0999 V2000
   -6.1355   -0.8713    0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3852    0.2983   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7084    0.6323   -0.7388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4010    1.0566   -0.6670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    0.8262   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096    0.5222    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3902    0.2888    1.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.3592    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149    0.1243    0.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3615   -0.1513    1.8966 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    0.2108   -0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122   -0.0020    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315   -1.2692   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1607   -1.5119    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937   -0.4978    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686   -0.8160    0.8273 S   0  0  0  0  0  6  0  0  0  0  0  0
    7.5556   -0.6308   -0.6490 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.1502    1.8720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8362   -2.2029    1.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534    0.7783    0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218    1.0414    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    0.6659   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0544    0.8989   -1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4541   -0.9052    1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416   -1.7187    0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5136    0.6885   -0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8935    0.8324   -1.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111    0.4698    1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499    0.0524    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -2.1012   -0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5765   -2.5046    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972   -0.0572   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9697   -0.1218   -1.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216    1.5654    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175    2.0483    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    0.7194   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2876    1.1323   -2.3113 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  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 16 19  2  0
 15 20  1  0
 20 21  2  0
  8 22  1  0
 22 23  2  0
 23  5  1  0
 21 12  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  7 29  1  0
 13 30  1  0
 14 31  1  0
 17 32  1  0
 17 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
 23 37  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoic acid	Generator
(4-Sulphamoylphenyl) 4-(diaminomethylideneamino)benzoate	Generator
(4-Sulphamoylphenyl) 4-(diaminomethylideneamino)benzoic acid	Generator
4-Sulfamoylphenyl 4-guanidinobenzoate methanesulfonate	HMDB
4-Sulfamoylphenyl 4-guanidinobenzoate monomethanesulfonate	HMDB

Chemical Formula

C₁₄H₁₄N₄O₄S

Average Molecular Weight

334.35

Monoisotopic Molecular Weight

334.073576121

IUPAC Name

4-sulfamoylphenyl 4-[(diaminomethylidene)amino]benzoate

Traditional Name

4-sulfamoylphenyl 4-[(diaminomethylidene)amino]benzoate

CAS Registry Number

Not Available

SMILES

NC(N)=NC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)S(N)(=O)=O

InChI Identifier

InChI=1S/C14H14N4O4S/c15-14(16)18-10-3-1-9(2-4-10)13(19)22-11-5-7-12(8-6-11)23(17,20)21/h1-8H,(H4,15,16,18)(H2,17,20,21)

InChI Key

YFUQTMNUQVFBBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Guanidinobenzoic acid or derivatives
Phenol ester
Benzoate ester
Benzenesulfonamide
Benzenesulfonyl group
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Benzenoid
Organosulfonic acid amide
Monocyclic benzene moiety
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Guanidine
Carboxylic acid ester
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
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	0.93	ALOGPS
logP	0.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	10.31	ChemAxon
pKa (Strongest Basic)	8.62	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	150.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	86.09 m³·mol⁻¹	ChemAxon
Polarizability	33.15 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]+	172.41	30932474
DeepCCS	[M-H]-	170.052	30932474
DeepCCS	[M-2H]-	203.439	30932474
DeepCCS	[M+Na]+	178.667	30932474
AllCCS	[M+H]+	174.3	32859911
AllCCS	[M+H-H2O]+	171.3	32859911
AllCCS	[M+NH4]+	177.2	32859911
AllCCS	[M+Na]+	178.0	32859911
AllCCS	[M-H]-	172.5	32859911
AllCCS	[M+Na-2H]-	172.3	32859911
AllCCS	[M+HCOO]-	172.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate	NC(N)=NC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)S(N)(=O)=O	4955.5	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate	NC(N)=NC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)S(N)(=O)=O	3097.0	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate	NC(N)=NC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)S(N)(=O)=O	3733.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1	3553.3	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1	3092.4	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TMS,isomer #1	C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1	5961.6	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	3564.7	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	3073.8	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TMS,isomer #2	C[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	5719.2	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N[Si](C)(C)C	3686.7	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N[Si](C)(C)C	3069.0	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N[Si](C)(C)C	5593.7	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C=C1	3573.4	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C=C1	3146.0	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #2	C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C=C1	5229.9	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)[Si](C)(C)C	3560.8	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)[Si](C)(C)C	3285.1	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #3	C[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)[Si](C)(C)C	5752.9	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #4	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	3434.4	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #4	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	3210.2	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TMS,isomer #4	C[Si](C)(C)N([Si](C)(C)C)S(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	5534.9	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C=C1)N[Si](C)(C)C	3648.3	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C=C1)N[Si](C)(C)C	3109.0	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C=C1)N[Si](C)(C)C	4773.9	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3583.9	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3281.2	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	5218.3	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3527.0	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3359.1	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #3	C[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	5031.8	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #4	C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3461.8	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #4	C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3270.5	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TMS,isomer #4	C[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	5085.9	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3528.9	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3355.9	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #1	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4392.7	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N[Si](C)(C)C	3530.9	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N[Si](C)(C)C	3240.5	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N[Si](C)(C)C	4573.4	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #3	C[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3577.9	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #3	C[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3486.1	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #3	C[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4835.1	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #4	C[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	3471.5	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #4	C[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	3487.7	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TMS,isomer #4	C[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)[Si](C)(C)C	4906.1	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3558.7	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	3612.4	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,5TMS,isomer #1	C[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1	4049.2	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,5TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3512.5	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,5TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	3499.3	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,5TMS,isomer #2	C[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C	4270.9	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,6TMS,isomer #1	C[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3620.2	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,6TMS,isomer #1	C[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3749.4	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,6TMS,isomer #1	C[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C2)C=C1)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3987.3	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1	3775.4	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1	3312.5	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1	5861.9	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	3778.1	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	3302.5	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	5621.2	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N[Si](C)(C)C(C)(C)C	4151.4	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N[Si](C)(C)C(C)(C)C	3516.4	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N[Si](C)(C)C(C)(C)C	5328.2	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	4082.8	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	3601.7	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C=C1	5151.0	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4099.4	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)[Si](C)(C)C(C)(C)C	3644.3	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)[Si](C)(C)C(C)(C)C	5646.9	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	4041.4	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	3603.7	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N([Si](C)(C)C(C)(C)C)S(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N)C=C2)C=C1	5407.5	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N[Si](C)(C)C(C)(C)C	4375.6	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N[Si](C)(C)C(C)(C)C	3835.0	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N[Si](C)(C)C(C)(C)C	4600.9	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4310.9	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3851.4	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5007.3	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4313.1	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3980.4	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NS(=O)(=O)C1=CC=C(OC(=O)C2=CC=C(N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4956.6	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4281.1	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	3891.9	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1	4999.7	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4483.1	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4242.6	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N[Si](C)(C)C(C)(C)C)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4393.1	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)N[Si](C)(C)C(C)(C)C	4517.8	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)N[Si](C)(C)C(C)(C)C	4150.4	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)N[Si](C)(C)C(C)(C)C	4523.2	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4502.5	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4186.8	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=NC1=CC=C(C(=O)OC2=CC=C(S(N)(=O)=O)C=C2)C=C1)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4753.5	Standard polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4487.8	Semi standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4279.9	Standard non polar	33892256
(4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(N)=NC1=CC=C(C(=O)OC2=CC=C(S(=O)(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C2)C=C1)[Si](C)(C)C(C)(C)C	4888.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03k9-3900000000-e9dc0ada7525bb7de472	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate 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 - (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate 10V, Positive-QTOF	splash10-000i-0009000000-698c3eb41c84e89e7874	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate 20V, Positive-QTOF	splash10-000f-0089000000-57d0475d665c95b33613	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate 40V, Positive-QTOF	splash10-0bt9-0915000000-a70cc43f8e87d0c78007	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate 10V, Negative-QTOF	splash10-0006-0091000000-d66d34fb0673b541431b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate 20V, Negative-QTOF	splash10-00di-0901000000-c1923127f7d95f2b46cb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate 40V, Negative-QTOF	splash10-0096-5900000000-a5f96be00c62077f8dcc	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

112861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127139

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 (4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate (HMDB0246580)

MOL for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

3D MOL for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

3D SDF for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

3D-SDF for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

PDB for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

3D PDB for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

SMILES for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

INCHI for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

Structure for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

3D Structure for HMDB0246580 ((4-Sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra