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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:02:45 UTC

Update Date

2021-09-26 23:02:36 UTC

HMDB ID

HMDB0250889

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan

Description

N,N-dimethyl-7-(piperazin-1-yl)-2,1,3-benzoxadiazole-4-sulfonamide belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review very few articles have been published on N,N-dimethyl-7-(piperazin-1-yl)-2,1,3-benzoxadiazole-4-sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(n,n-dimethylsulfamoyl)-7-piperazino-benzofurazan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan 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

HMDB0250889
     RDKit          3D
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.4269   -1.0069    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    0.2353   -0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849    0.7824   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    1.3726    0.2854 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3460    2.6265   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.8334    1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.8703    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    1.5455   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.1583   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    0.0709    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -0.3008    0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -1.5650   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -1.5629   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487   -0.4495   -0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.8131   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    0.7045    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.5837    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -1.6516    1.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -1.9059    2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.0729    1.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.2044    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.7812    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -0.9244    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -1.4580    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298    0.0743   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    1.7403   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    0.9851   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.3837   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.7156   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -1.9577   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -2.2937    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -2.4918   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -1.6556   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064   -0.5836    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.9591   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    1.5967   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    1.6655    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    0.3166    1.6004 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  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 16 11  1  0
 21 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END


  Mrv1652309112110032D          

 21 23  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
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    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
    2.5645   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   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
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250889

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)S(=O)(=O)C1=CC=C(N2CCNCC2)C2=NON=C12

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N5O3S/c1-16(2)21(18,19)10-4-3-9(11-12(10)15-20-14-11)17-7-5-13-6-8-17/h3-4,13H,5-8H2,1-2H3

> <INCHI_KEY>
XFQLOSBBYVMBGT-UHFFFAOYSA-N

> <FORMULA>
C12H17N5O3S

> <MOLECULAR_WEIGHT>
311.36

> <EXACT_MASS>
311.105210601

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.939995495070583

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.05123309566666659

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.737676706443333

> <JCHEM_POLAR_SURFACE_AREA>
91.57000000000001

> <JCHEM_REFRACTIVITY>
79.2701

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250889
     RDKit          3D
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.4269   -1.0069    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    0.2353   -0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849    0.7824   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    1.3726    0.2854 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3460    2.6265   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.8334    1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.8703    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    1.5455   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.1583   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    0.0709    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -0.3008    0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -1.5650   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -1.5629   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487   -0.4495   -0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.8131   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    0.7045    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.5837    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -1.6516    1.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -1.9059    2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.0729    1.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.2044    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.7812    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -0.9244    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -1.4580    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298    0.0743   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    1.7403   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    0.9851   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.3837   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.7156   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -1.9577   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -2.2937    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -2.4918   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -1.6556   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064   -0.5836    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.9591   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    1.5967   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    1.6655    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    0.3166    1.6004 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  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 16 11  1  0
 21 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 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       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.454  -4.620   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.121  -5.390   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.787  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+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   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

COMPND    HMDB0250889
HETATM    1  C1  UNL     1       4.427  -1.007   0.350  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.327   0.235  -0.338  1.00  0.00           N  
HETATM    3  C2  UNL     1       5.585   0.782  -0.748  1.00  0.00           C  
HETATM    4  S1  UNL     1       3.239   1.373   0.285  1.00  0.00           S  
HETATM    5  O1  UNL     1       3.346   2.626  -0.576  1.00  0.00           O  
HETATM    6  O2  UNL     1       3.637   1.833   1.678  1.00  0.00           O  
HETATM    7  C3  UNL     1       1.575   0.870   0.302  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.602   1.546  -0.446  1.00  0.00           C  
HETATM    9  C5  UNL     1      -0.718   1.158  -0.451  1.00  0.00           C  
HETATM   10  C6  UNL     1      -1.115   0.071   0.299  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.490  -0.301   0.269  1.00  0.00           N  
HETATM   12  C7  UNL     1      -2.974  -1.565  -0.169  1.00  0.00           C  
HETATM   13  C8  UNL     1      -4.323  -1.563  -0.782  1.00  0.00           C  
HETATM   14  N3  UNL     1      -5.149  -0.449  -0.459  1.00  0.00           N  
HETATM   15  C9  UNL     1      -4.477   0.813  -0.408  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.447   0.705   0.725  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.171  -0.584   1.025  1.00  0.00           C  
HETATM   18  N4  UNL     1      -0.291  -1.652   1.830  1.00  0.00           N  
HETATM   19  O3  UNL     1       0.882  -1.906   2.302  1.00  0.00           O  
HETATM   20  N5  UNL     1       1.758  -1.073   1.856  1.00  0.00           N  
HETATM   21  C12 UNL     1       1.169  -0.204   1.041  1.00  0.00           C  
HETATM   22  H1  UNL     1       3.694  -1.781   0.007  1.00  0.00           H  
HETATM   23  H2  UNL     1       4.494  -0.924   1.455  1.00  0.00           H  
HETATM   24  H3  UNL     1       5.433  -1.458   0.069  1.00  0.00           H  
HETATM   25  H4  UNL     1       6.430   0.074  -0.555  1.00  0.00           H  
HETATM   26  H5  UNL     1       5.841   1.740  -0.256  1.00  0.00           H  
HETATM   27  H6  UNL     1       5.561   0.985  -1.841  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.943   2.384  -1.016  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.450   1.716  -1.052  1.00  0.00           H  
HETATM   30  H9  UNL     1      -2.251  -1.958  -0.943  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.926  -2.294   0.668  1.00  0.00           H  
HETATM   32  H11 UNL     1      -4.878  -2.492  -0.456  1.00  0.00           H  
HETATM   33  H12 UNL     1      -4.293  -1.656  -1.905  1.00  0.00           H  
HETATM   34  H13 UNL     1      -5.806  -0.584   0.321  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.957   0.959  -1.387  1.00  0.00           H  
HETATM   36  H15 UNL     1      -5.221   1.597  -0.206  1.00  0.00           H  
HETATM   37  H16 UNL     1      -2.984   1.665   0.946  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.022   0.317   1.600  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3    4
CONECT    3   25   26   27
CONECT    4    5    5    6    6
CONECT    4    7
CONECT    7    8    8   21
CONECT    8    9   28
CONECT    9   10   10   29
CONECT   10   11   17
CONECT   11   12   16
CONECT   12   13   30   31
CONECT   13   14   32   33
CONECT   14   15   34
CONECT   15   16   35   36
CONECT   16   37   38
CONECT   17   18   18   21
CONECT   18   19
CONECT   19   20
CONECT   20   21   21
END

HMDB0250889
     RDKit          3D
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan
 38 40  0  0  0  0  0  0  0  0999 V2000
    4.4269   -1.0069    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    0.2353   -0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849    0.7824   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393    1.3726    0.2854 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.3460    2.6265   -0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.8334    1.6782 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5752    0.8703    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    1.5455   -0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    1.1583   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    0.0709    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -0.3008    0.2691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -1.5650   -0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -1.5629   -0.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1487   -0.4495   -0.4586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4767    0.8131   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4475    0.7045    0.7250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.5837    1.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907   -1.6516    1.8303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -1.9059    2.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -1.0729    1.8562 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -0.2044    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941   -1.7812    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938   -0.9244    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325   -1.4580    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4298    0.0743   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8413    1.7403   -0.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5609    0.9851   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    2.3837   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499    1.7156   -1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -1.9577   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256   -2.2937    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777   -2.4918   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2933   -1.6556   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8064   -0.5836    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.9591   -1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    1.5967   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9835    1.6655    0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    0.3166    1.6004 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  1  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
 16 11  1  0
 21 17  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 13 32  1  0
 13 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N,N-Dimethyl-7-(piperazin-1-yl)-2,1,3-benzoxadiazole-4-sulphonamide	Generator
4-(N,N-Dimethylsulphamoyl)-7-piperazino-benzofurazan	Generator
4-(N,N-Dimethylaminosulphonyl)-7-(1-piperazinyl)-2,1,3-benzoxadiazole	MeSH
7-(1-Piperazinyl)-N,N-dimethyl-4-benzofurazan sulfonamide	MeSH

Chemical Formula

C₁₂H₁₇N₅O₃S

Average Molecular Weight

311.36

Monoisotopic Molecular Weight

311.105210601

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CN(C)S(=O)(=O)C1=CC=C(N2CCNCC2)C2=NON=C12

InChI Identifier

InChI=1S/C12H17N5O3S/c1-16(2)21(18,19)10-4-3-9(11-12(10)15-20-14-11)17-7-5-13-6-8-17/h3-4,13H,5-8H2,1-2H3

InChI Key

XFQLOSBBYVMBGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Benzoxadiazole
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Organosulfonic acid amide
Benzenoid
Azole
Furazan
Oxadiazole
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Tertiary amine
Secondary aliphatic amine
Secondary amine
Azacycle
Organic oxygen compound
Organic nitrogen compound
Amine
Organopnictogen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur 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)

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	-0.11	ALOGPS
logP	-0.051	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Basic)	8.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.57 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.27 m³·mol⁻¹	ChemAxon
Polarizability	30.94 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]-	200.265	30932474
DeepCCS	[M+Na]+	175.83	30932474
AllCCS	[M+H]+	169.6	32859911
AllCCS	[M+H-H2O]+	166.3	32859911
AllCCS	[M+NH4]+	172.6	32859911
AllCCS	[M+Na]+	173.4	32859911
AllCCS	[M-H]-	168.7	32859911
AllCCS	[M+Na-2H]-	168.6	32859911
AllCCS	[M+HCOO]-	168.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan	CN(C)S(=O)(=O)C1=CC=C(N2CCNCC2)C2=NON=C12	3724.7	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan	CN(C)S(=O)(=O)C1=CC=C(N2CCNCC2)C2=NON=C12	2791.4	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan	CN(C)S(=O)(=O)C1=CC=C(N2CCNCC2)C2=NON=C12	2897.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan,1TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N2CCN([Si](C)(C)C)CC2)C2=NON=C12	2997.8	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan,1TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N2CCN([Si](C)(C)C)CC2)C2=NON=C12	2902.9	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan,1TMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N2CCN([Si](C)(C)C)CC2)C2=NON=C12	3989.3	Standard polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan,1TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N2CCN([Si](C)(C)C(C)(C)C)CC2)C2=NON=C12	3265.5	Semi standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan,1TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N2CCN([Si](C)(C)C(C)(C)C)CC2)C2=NON=C12	3118.0	Standard non polar	33892256
4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan,1TBDMS,isomer #1	CN(C)S(=O)(=O)C1=CC=C(N2CCN([Si](C)(C)C(C)(C)C)CC2)C2=NON=C12	4122.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6x-4090000000-a8fc9bfcb780a477766b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan 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-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan 10V, Positive-QTOF	splash10-03di-0009000000-c1b4efda8a07e5c58acb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan 20V, Positive-QTOF	splash10-03di-0029000000-f07fad9a90cbb880e9fe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan 40V, Positive-QTOF	splash10-06dm-3790000000-3deb50b948709b4601ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan 10V, Negative-QTOF	splash10-03di-0009000000-a5929441c1227e8c623b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan 20V, Negative-QTOF	splash10-03di-1129000000-e2b304bf02ac46656bdf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan 40V, Negative-QTOF	splash10-03di-5490000000-f8af229f5820c7264cbf	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

116785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan (HMDB0250889)

MOL for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

3D MOL for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

3D SDF for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

3D-SDF for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

PDB for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

3D PDB for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

SMILES for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

INCHI for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

Structure for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

3D Structure for HMDB0250889 (4-(N,N-Dimethylsulfamoyl)-7-piperazino-benzofurazan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra