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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:00:39 UTC

Update Date

2021-09-26 22:57:46 UTC

HMDB ID

HMDB0247857

Secondary Accession Numbers

None

Metabolite Identification

Common Name

7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

Description

7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide, also known as DBD-pyncs, belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom). Based on a literature review very few articles have been published on 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 7-(3-isothiocyanatopyrrolidin-1-yl)-n,n-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide 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

HMDB0247857
     RDKit          3D
7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfo...
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1281   -0.5841    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.0784   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068    0.0064   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    1.2943   -0.4619 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7127    2.4779    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    1.6251   -1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.8391   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    1.4299    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    0.9912    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.0193   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -0.4418   -0.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -1.7471   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -1.4119    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    0.0584    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224    0.3483    0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9820    1.5056   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    2.8808   -1.1860 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.4060   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.5974   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -1.5858   -2.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -1.7477   -2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -0.9328   -2.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.1688   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -1.2010    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    0.2168    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -1.2554    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -0.7396    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.3177   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    1.0246   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.2193    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.4408    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.3301    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -2.2486   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -1.6848    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -1.9523    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    0.6136    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    0.1796   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.4869   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  2  0
 14 18  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 18 11  1  0
 23 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 18 37  1  0
 18 38  1  0
M  END

  Mrv1652309112103002D          

 23 25  0  0  0  0            999 V2000
    2.5645    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4539    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7171   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -4.6818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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  7 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
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 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247857

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)S(=O)(=O)C1=CC=C(N2CCC(C2)N=C=S)C2=NON=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N5O3S2/c1-17(2)23(19,20)11-4-3-10(12-13(11)16-21-15-12)18-6-5-9(7-18)14-8-22/h3-4,9H,5-7H2,1-2H3

> <INCHI_KEY>
YMXYIIXTKUQWPC-UHFFFAOYSA-N

> <FORMULA>
C13H15N5O3S2

> <MOLECULAR_WEIGHT>
353.42

> <EXACT_MASS>
353.061631711

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14324783745573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(3-isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.3310222390000004

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6853891006718658

> <JCHEM_POLAR_SURFACE_AREA>
91.9

> <JCHEM_REFRACTIVITY>
90.4414

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(3-isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247857
     RDKit          3D
7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfo...
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1281   -0.5841    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.0784   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068    0.0064   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    1.2943   -0.4619 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7127    2.4779    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    1.6251   -1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.8391   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    1.4299    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    0.9912    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.0193   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -0.4418   -0.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -1.7471   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -1.4119    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    0.0584    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224    0.3483    0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9820    1.5056   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    2.8808   -1.1860 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.4060   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.5974   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -1.5858   -2.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -1.7477   -2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -0.9328   -2.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.1688   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -1.2010    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    0.2168    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -1.2554    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -0.7396    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.3177   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    1.0246   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.2193    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.4408    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.3301    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -2.2486   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -1.6848    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -1.9523    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    0.6136    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    0.1796   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.4869   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  2  0
 14 18  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 18 11  1  0
 23 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 18 37  1  0
 18 38  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       4.787   6.160   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       6.121   5.390   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       7.454   6.160   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       6.121   3.850   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       4.581   3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       7.661   3.850   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.322  -0.476   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       2.417   0.770   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.322   2.016   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       6.121  -2.310   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.367  -3.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.891  -4.680   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.351  -4.680   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.875  -3.215   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       4.445  -5.926   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       5.072  -7.333   0.000  0.00  0.00           C+0
HETATM   23  S   UNK     0       5.698  -8.739   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    7   11                                                  
CONECT   16   10   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   16                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

COMPND    HMDB0247857
HETATM    1  C1  UNL     1       4.128  -0.584   1.245  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.342  -0.078  -0.071  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.707   0.006  -0.475  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.408   1.294  -0.462  1.00  0.00           S  
HETATM    5  O1  UNL     1       3.713   2.478   0.407  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.684   1.625  -1.922  1.00  0.00           O  
HETATM    7  C3  UNL     1       1.727   0.839  -0.368  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.829   1.430   0.478  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.475   0.991   0.468  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.948  -0.019  -0.347  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.313  -0.442  -0.322  1.00  0.00           N  
HETATM   12  C7  UNL     1      -2.860  -1.747  -0.017  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.129  -1.412   0.720  1.00  0.00           C  
HETATM   14  C9  UNL     1      -4.384   0.058   0.536  1.00  0.00           C  
HETATM   15  N3  UNL     1      -5.722   0.348   0.105  1.00  0.00           N  
HETATM   16  C10 UNL     1      -5.982   1.506  -0.346  1.00  0.00           C  
HETATM   17  S2  UNL     1      -6.214   2.881  -1.186  1.00  0.00           S  
HETATM   18  C11 UNL     1      -3.451   0.406  -0.611  1.00  0.00           C  
HETATM   19  C12 UNL     1      -0.021  -0.597  -1.190  1.00  0.00           C  
HETATM   20  N4  UNL     1      -0.122  -1.586  -2.101  1.00  0.00           N  
HETATM   21  O3  UNL     1       1.057  -1.748  -2.626  1.00  0.00           O  
HETATM   22  N5  UNL     1       1.914  -0.933  -2.118  1.00  0.00           N  
HETATM   23  C13 UNL     1       1.288  -0.169  -1.192  1.00  0.00           C  
HETATM   24  H1  UNL     1       4.968  -1.201   1.592  1.00  0.00           H  
HETATM   25  H2  UNL     1       3.891   0.217   1.970  1.00  0.00           H  
HETATM   26  H3  UNL     1       3.234  -1.255   1.217  1.00  0.00           H  
HETATM   27  H4  UNL     1       6.294  -0.740   0.095  1.00  0.00           H  
HETATM   28  H5  UNL     1       5.769  -0.318  -1.552  1.00  0.00           H  
HETATM   29  H6  UNL     1       6.132   1.025  -0.425  1.00  0.00           H  
HETATM   30  H7  UNL     1       1.169   2.219   1.124  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.217   1.441   1.131  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.151  -2.330   0.627  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.051  -2.249  -0.980  1.00  0.00           H  
HETATM   34  H11 UNL     1      -4.069  -1.685   1.785  1.00  0.00           H  
HETATM   35  H12 UNL     1      -4.967  -1.952   0.232  1.00  0.00           H  
HETATM   36  H13 UNL     1      -4.068   0.614   1.431  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.903   0.180  -1.596  1.00  0.00           H  
HETATM   38  H15 UNL     1      -3.207   1.487  -0.563  1.00  0.00           H  
CONECT    1    2   24   25   26
CONECT    2    3    4
CONECT    3   27   28   29
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8    8   23
CONECT    8    9   30
CONECT    9   10   10   31
CONECT   10   11   19
CONECT   11   12   18
CONECT   12   13   32   33
CONECT   13   14   34   35
CONECT   14   15   18   36
CONECT   15   16   16
CONECT   16   17   17
CONECT   18   37   38
CONECT   19   20   20   23
CONECT   20   21
CONECT   21   22
CONECT   22   23   23
END

HMDB0247857
     RDKit          3D
7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfo...
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.1281   -0.5841    1.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -0.0784   -0.0712 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068    0.0064   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    1.2943   -0.4619 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.7127    2.4779    0.4074 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    1.6251   -1.9218 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.8391   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    1.4299    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747    0.9912    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477   -0.0193   -0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -0.4418   -0.3217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8603   -1.7471   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289   -1.4119    0.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3836    0.0584    0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224    0.3483    0.1047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9820    1.5056   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137    2.8808   -1.1860 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.4060   -0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210   -0.5974   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223   -1.5858   -2.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -1.7477   -2.6265 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9142   -0.9328   -2.1180 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -0.1688   -1.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9685   -1.2010    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    0.2168    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2336   -1.2554    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -0.7396    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -0.3177   -1.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    1.0246   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    2.2193    1.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.4408    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -2.3301    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -2.2486   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693   -1.6848    1.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   -1.9523    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    0.6136    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9031    0.1796   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2068    1.4869   -0.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  2  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  2  0
 14 18  1  0
 10 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23  7  1  0
 18 11  1  0
 23 19  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  8 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 13 34  1  0
 13 35  1  0
 14 36  1  0
 18 37  1  0
 18 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulphonamide	Generator
DBD-PyNCS	HMDB
4-(3-Isothiocyanatopyrrolidin-1-yl)-7-(N,N-dimethylaminosulfonyl)-2,1,3-benzoxadiazole	HMDB

Chemical Formula

C₁₃H₁₅N₅O₃S₂

Average Molecular Weight

353.42

Monoisotopic Molecular Weight

353.061631711

IUPAC Name

7-(3-isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

Traditional Name

7-(3-isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

CAS Registry Number

Not Available

SMILES

CN(C)S(=O)(=O)C1=CC=C(N2CCC(C2)N=C=S)C2=NON=C12

InChI Identifier

InChI=1S/C13H15N5O3S2/c1-17(2)23(19,20)11-4-3-10(12-13(11)16-21-15-12)18-6-5-9(7-18)14-8-22/h3-4,9H,5-7H2,1-2H3

InChI Key

YMXYIIXTKUQWPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxadiazoles. These are organic compounds containing a benzene fused to an oxadiazole ring (a five-membered ring with two carbon atoms, one nitrogen atom, and one oxygen atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxadiazoles

Sub Class

Not Available

Direct Parent

Benzoxadiazoles

Alternative Parents

Substituents

Benzoxadiazole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Organosulfonic acid amide
Azole
Furazan
Heteroaromatic compound
Oxadiazole
Pyrrolidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Isothiocyanate
Tertiary amine
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organosulfur compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organic nitrogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.12	ALOGPS
logP	1.33	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	90.44 m³·mol⁻¹	ChemAxon
Polarizability	35.14 Å³	ChemAxon
Number of Rings	3	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-2H]-	206.736	30932474
DeepCCS	[M+Na]+	181.963	30932474
AllCCS	[M+H]+	177.0	32859911
AllCCS	[M+H-H2O]+	174.2	32859911
AllCCS	[M+NH4]+	179.6	32859911
AllCCS	[M+Na]+	180.4	32859911
AllCCS	[M-H]-	175.5	32859911
AllCCS	[M+Na-2H]-	175.4	32859911
AllCCS	[M+HCOO]-	175.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide	CN(C)S(=O)(=O)C1=CC=C(N2CCC(C2)N=C=S)C2=NON=C12	4421.2	Standard polar	33892256
7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide	CN(C)S(=O)(=O)C1=CC=C(N2CCC(C2)N=C=S)C2=NON=C12	2956.2	Standard non polar	33892256
7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide	CN(C)S(=O)(=O)C1=CC=C(N2CCC(C2)N=C=S)C2=NON=C12	3200.0	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9285000000-df3f5b50c5262d658953	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide 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 - 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide 10V, Positive-QTOF	splash10-0udi-0009000000-6fd77b9c8b8236cbb4c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide 20V, Positive-QTOF	splash10-0udj-0059000000-5d409d73a302eca8b08b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide 40V, Positive-QTOF	splash10-0udi-1290000000-f26a8c034c1a4e90d62f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide 10V, Negative-QTOF	splash10-0udi-2009000000-a50d6237d9c2a20369e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide 20V, Negative-QTOF	splash10-0a4i-9000000000-09544d77c06580ac248f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide 40V, Negative-QTOF	splash10-08fr-9340000000-80463ed2277f4097a682	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

3315424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4101462

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 7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide (HMDB0247857)

MOL for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

3D MOL for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

3D SDF for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

3D-SDF for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

PDB for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

3D PDB for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

SMILES for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

INCHI for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

Structure for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

3D Structure for HMDB0247857 (7-(3-Isothiocyanatopyrrolidin-1-yl)-N,N-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra