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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:18:37 UTC

Update Date

2021-09-26 23:01:42 UTC

HMDB ID

HMDB0250307

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Acetamido thiadiazole butyl sulfonamide

Description

Acetamido thiadiazole butyl sulfonamide belongs to the class of organic compounds known as thiadiazole sulfonamides. These are heterocyclic compounds containing a thiazole ring substituted by at least one sulfonamide group. Based on a literature review very few articles have been published on Acetamido thiadiazole butyl sulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetamido thiadiazole butyl sulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetamido thiadiazole butyl 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

HMDB0250307
     RDKit          3D
Acetamido thiadiazole butyl sulfonamide
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.6419    0.5438   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    1.3499    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    2.0219    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    1.3960    1.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.6554    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.5559    2.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -0.1720    1.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -0.8364    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -1.9109   -0.1526 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2975   -2.6997    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -2.9091   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -1.1580   -1.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -0.2003   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    0.3194   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    0.9776   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -0.8727    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.3842    0.1192 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    0.8604   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    0.6979   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -0.5486   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    1.9644    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -1.6878   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    1.1146   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.7105   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.5612   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    0.8770    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.0646   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    1.8996   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -1.1663    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.7546   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -0.1472    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  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  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
 12 22  1  0
 14 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  END


  Mrv1652309112109182D          

 17 17  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2327   -2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250307

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=NN=C(S1)S(=O)(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14N4O3S2/c1-5(13)9-6-10-11-7(16-6)17(14,15)12-8(2,3)4/h12H,1-4H3,(H,9,10,13)

> <INCHI_KEY>
XQSQJQIWDZTQCE-UHFFFAOYSA-N

> <FORMULA>
C8H14N4O3S2

> <MOLECULAR_WEIGHT>
278.35

> <EXACT_MASS>
278.050732675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.844761211073802

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(tert-butylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide

> <ALOGPS_LOGP>
0.83

> <JCHEM_LOGP>
0.23816875933333315

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.351442659039032

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.859539672438453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3367274434981407

> <JCHEM_POLAR_SURFACE_AREA>
101.05000000000001

> <JCHEM_REFRACTIVITY>
66.059

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-(tert-butylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250307
     RDKit          3D
Acetamido thiadiazole butyl sulfonamide
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.6419    0.5438   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    1.3499    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    2.0219    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    1.3960    1.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.6554    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.5559    2.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -0.1720    1.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -0.8364    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -1.9109   -0.1526 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2975   -2.6997    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -2.9091   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -1.1580   -1.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -0.2003   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    0.3194   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    0.9776   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -0.8727    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.3842    0.1192 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    0.8604   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    0.6979   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -0.5486   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    1.9644    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -1.6878   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    1.1146   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.7105   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.5612   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    0.8770    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.0646   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    1.8996   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -1.1663    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.7546   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -0.1472    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  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  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
 12 22  1  0
 14 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0      -0.615  -1.536   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      -1.861  -0.631   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.631  -2.441   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.521  -2.782   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.301  -4.815   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.513  -3.562   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

COMPND    HMDB0250307
HETATM    1  C1  UNL     1       4.642   0.544  -0.520  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.734   1.350   0.708  1.00  0.00           C  
HETATM    3  O1  UNL     1       5.781   2.022   0.923  1.00  0.00           O  
HETATM    4  N1  UNL     1       3.703   1.396   1.642  1.00  0.00           N  
HETATM    5  C3  UNL     1       2.513   0.655   1.435  1.00  0.00           C  
HETATM    6  N2  UNL     1       1.423   0.556   2.182  1.00  0.00           N  
HETATM    7  N3  UNL     1       0.460  -0.172   1.807  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.524  -0.836   0.679  1.00  0.00           C  
HETATM    9  S1  UNL     1      -0.564  -1.911  -0.153  1.00  0.00           S  
HETATM   10  O2  UNL     1      -1.298  -2.700   0.924  1.00  0.00           O  
HETATM   11  O3  UNL     1       0.279  -2.909  -0.920  1.00  0.00           O  
HETATM   12  N4  UNL     1      -1.604  -1.158  -1.238  1.00  0.00           N  
HETATM   13  C5  UNL     1      -2.517  -0.200  -0.719  1.00  0.00           C  
HETATM   14  C6  UNL     1      -3.365   0.319  -1.886  1.00  0.00           C  
HETATM   15  C7  UNL     1      -1.889   0.978  -0.050  1.00  0.00           C  
HETATM   16  C8  UNL     1      -3.483  -0.873   0.229  1.00  0.00           C  
HETATM   17  S2  UNL     1       2.074  -0.384   0.119  1.00  0.00           S  
HETATM   18  H1  UNL     1       3.826   0.860  -1.207  1.00  0.00           H  
HETATM   19  H2  UNL     1       5.587   0.698  -1.124  1.00  0.00           H  
HETATM   20  H3  UNL     1       4.553  -0.549  -0.337  1.00  0.00           H  
HETATM   21  H4  UNL     1       3.788   1.964   2.491  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.895  -1.688  -2.060  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.827   1.115  -2.434  1.00  0.00           H  
HETATM   24  H7  UNL     1      -4.317   0.711  -1.430  1.00  0.00           H  
HETATM   25  H8  UNL     1      -3.557  -0.561  -2.525  1.00  0.00           H  
HETATM   26  H9  UNL     1      -2.009   0.877   1.052  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.823   1.065  -0.343  1.00  0.00           H  
HETATM   28  H11 UNL     1      -2.449   1.900  -0.342  1.00  0.00           H  
HETATM   29  H12 UNL     1      -3.043  -1.166   1.181  1.00  0.00           H  
HETATM   30  H13 UNL     1      -3.943  -1.755  -0.268  1.00  0.00           H  
HETATM   31  H14 UNL     1      -4.304  -0.147   0.466  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5   21
CONECT    5    6    6   17
CONECT    6    7
CONECT    7    8    8
CONECT    8    9   17
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   22
CONECT   13   14   15   16
CONECT   14   23   24   25
CONECT   15   26   27   28
CONECT   16   29   30   31
END

HMDB0250307
     RDKit          3D
Acetamido thiadiazole butyl sulfonamide
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.6419    0.5438   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7338    1.3499    0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7813    2.0219    0.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    1.3960    1.6416 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132    0.6554    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    0.5559    2.1815 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   -0.1720    1.8069 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237   -0.8364    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645   -1.9109   -0.1526 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.2975   -2.6997    0.9241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -2.9091   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -1.1580   -1.2382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -0.2003   -0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    0.3194   -1.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8887    0.9776   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830   -0.8727    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.3842    0.1192 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262    0.8604   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869    0.6979   -1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5531   -0.5486   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7876    1.9644    2.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -1.6878   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8274    1.1146   -2.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    0.7105   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.5612   -2.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    0.8770    1.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231    1.0646   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4486    1.8996   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428   -1.1663    1.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.7546   -0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040   -0.1472    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  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  2  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
  8 17  1  0
 17  5  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
 12 22  1  0
 14 23  1  0
 14 24  1  0
 14 25  1  0
 15 26  1  0
 15 27  1  0
 15 28  1  0
 16 29  1  0
 16 30  1  0
 16 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acetamido thiadiazole butyl sulphonamide	Generator
2-Acetamino-1,3,4-thiadiazole-5-(N-t-butyl)sulfonamide	MeSH

Chemical Formula

C₈H₁₄N₄O₃S₂

Average Molecular Weight

278.35

Monoisotopic Molecular Weight

278.050732675

IUPAC Name

N-[5-(tert-butylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide

Traditional Name

N-[5-(tert-butylsulfamoyl)-1,3,4-thiadiazol-2-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=NN=C(S1)S(=O)(=O)NC(C)(C)C

InChI Identifier

InChI=1S/C8H14N4O3S2/c1-5(13)9-6-10-11-7(16-6)17(14,15)12-8(2,3)4/h12H,1-4H3,(H,9,10,13)

InChI Key

XQSQJQIWDZTQCE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiadiazole sulfonamides. These are heterocyclic compounds containing a thiazole ring substituted by at least one sulfonamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiadiazoles

Direct Parent

Thiadiazole sulfonamides

Alternative Parents

Substituents

N-acetylarylamine
1,3,4-thiadiazole-2-sulfonamide
N-arylamide
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Acetamide
Aminosulfonyl compound
Sulfonyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.83	ALOGPS
logP	0.24	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.86	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.05 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.06 m³·mol⁻¹	ChemAxon
Polarizability	26.84 Å³	ChemAxon
Number of Rings	1	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]+	159.829	30932474
DeepCCS	[M-H]-	157.433	30932474
DeepCCS	[M-2H]-	190.342	30932474
DeepCCS	[M+Na]+	165.741	30932474
AllCCS	[M+H]+	156.0	32859911
AllCCS	[M+H-H2O]+	152.9	32859911
AllCCS	[M+NH4]+	158.8	32859911
AllCCS	[M+Na]+	159.6	32859911
AllCCS	[M-H]-	157.3	32859911
AllCCS	[M+Na-2H]-	158.0	32859911
AllCCS	[M+HCOO]-	158.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Acetamido thiadiazole butyl sulfonamide	CC(=O)NC1=NN=C(S1)S(=O)(=O)NC(C)(C)C	3627.5	Standard polar	33892256
Acetamido thiadiazole butyl sulfonamide	CC(=O)NC1=NN=C(S1)S(=O)(=O)NC(C)(C)C	2235.1	Standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide	CC(=O)NC1=NN=C(S1)S(=O)(=O)NC(C)(C)C	2426.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Acetamido thiadiazole butyl sulfonamide,1TMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)NC(C)(C)C)S1)[Si](C)(C)C	2223.9	Semi standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)NC(C)(C)C)S1)[Si](C)(C)C	2249.9	Standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)NC(C)(C)C)S1)[Si](C)(C)C	3239.5	Standard polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TMS,isomer #2	CC(=O)NC1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)S1	2416.3	Semi standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TMS,isomer #2	CC(=O)NC1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)S1	2324.8	Standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TMS,isomer #2	CC(=O)NC1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)S1	3538.8	Standard polar	33892256
Acetamido thiadiazole butyl sulfonamide,2TMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)S1)[Si](C)(C)C	2215.2	Semi standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,2TMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)S1)[Si](C)(C)C	2428.6	Standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,2TMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C)S1)[Si](C)(C)C	3035.7	Standard polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TBDMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)NC(C)(C)C)S1)[Si](C)(C)C(C)(C)C	2432.3	Semi standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TBDMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)NC(C)(C)C)S1)[Si](C)(C)C(C)(C)C	2519.3	Standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TBDMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)NC(C)(C)C)S1)[Si](C)(C)C(C)(C)C	3296.0	Standard polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TBDMS,isomer #2	CC(=O)NC1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)S1	2724.1	Semi standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TBDMS,isomer #2	CC(=O)NC1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)S1	2566.0	Standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,1TBDMS,isomer #2	CC(=O)NC1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)S1	3562.0	Standard polar	33892256
Acetamido thiadiazole butyl sulfonamide,2TBDMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)S1)[Si](C)(C)C(C)(C)C	2705.0	Semi standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,2TBDMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)S1)[Si](C)(C)C(C)(C)C	2944.4	Standard non polar	33892256
Acetamido thiadiazole butyl sulfonamide,2TBDMS,isomer #1	CC(=O)N(C1=NN=C(S(=O)(=O)N(C(C)(C)C)[Si](C)(C)C(C)(C)C)S1)[Si](C)(C)C(C)(C)C	3132.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamido thiadiazole butyl sulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac0-9730000000-ddac904d7d571b0b7755	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Acetamido thiadiazole butyl 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 - Acetamido thiadiazole butyl sulfonamide 10V, Positive-QTOF	splash10-004i-0090000000-a3e8680d1c6013f0def2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamido thiadiazole butyl sulfonamide 20V, Positive-QTOF	splash10-001r-0940000000-21b9350a34fc57fdbb32	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamido thiadiazole butyl sulfonamide 40V, Positive-QTOF	splash10-0pi0-9800000000-9670874dac9f1ed41327	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamido thiadiazole butyl sulfonamide 10V, Negative-QTOF	splash10-004i-0090000000-8692e3e8bdf7e6b83ef3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamido thiadiazole butyl sulfonamide 20V, Negative-QTOF	splash10-002r-1190000000-550d37802748ccb752a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Acetamido thiadiazole butyl sulfonamide 40V, Negative-QTOF	splash10-001l-9000000000-ce7f7524ea08f002aab7	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

140226

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

159459

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 Acetamido thiadiazole butyl sulfonamide (HMDB0250307)

MOL for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

3D MOL for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

3D SDF for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

3D-SDF for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

PDB for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

3D PDB for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

SMILES for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

INCHI for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

Structure for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

3D Structure for HMDB0250307 (Acetamido thiadiazole butyl sulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra