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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:15:31 UTC

Update Date

2021-09-26 22:55:08 UTC

HMDB ID

HMDB0246223

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide

Description

3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. Based on a literature review very few articles have been published on 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-chloro-2-methyl-n-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide 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


  Mrv1652309112101152D          

 27 29  0  0  0  0            999 V2000
    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    2.0964   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -3.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318   -4.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6016   -6.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -6.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 27  1  0  0  0  0
M  END

HMDB0246223
     RDKit          3D
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)be...
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.5720    1.4972   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.7011   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    0.8941   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7690    2.3984    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 26  2  0
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  8  2  1  0
 27 13  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
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 16 35  1  0
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 25 46  1  0
 25 47  1  0
 26 48  1  0
M  END


  Mrv1652309112101152D          

 27 29  0  0  0  0            999 V2000
    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   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
    2.0964   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4522   -4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6016   -6.3281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7811   -6.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2962   -5.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -6.9955    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
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 15 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246223

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C(=O)CC1=CSC(NS(=O)(=O)C2=C(C)C(Cl)=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)

> <INCHI_KEY>
YDPRNGAPPNPYQQ-UHFFFAOYSA-N

> <FORMULA>
C17H21ClN4O3S2

> <MOLECULAR_WEIGHT>
428.95

> <EXACT_MASS>
428.0743606

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.95961170625291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-2-methyl-N-{4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl}benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.800079267480127

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.540890612684366

> <JCHEM_PKA_STRONGEST_BASIC>
7.16916685439016

> <JCHEM_POLAR_SURFACE_AREA>
82.60999999999999

> <JCHEM_REFRACTIVITY>
106.01919999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-2-methyl-N-{4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246223
     RDKit          3D
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)be...
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.5720    1.4972   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.7011   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    0.8941   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9919    2.0777   -2.1812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    0.1874   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393   -0.7301    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -0.9250    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -0.2183    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -0.5307    1.7440 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8648    0.7740    2.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -1.4796    2.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -1.1010    0.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.2578    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.4739    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.4165    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.1976   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -0.4811    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -0.7877    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.8218   -0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -0.5143   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    0.2944   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143    0.0626   -0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149    1.2084   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1215   -0.8193    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -1.4926    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    1.5556    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.2697    1.3791 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.9192   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    2.0657    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    2.2968   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    0.3483   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498   -1.2961    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -1.6446    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -2.0105    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    1.1882   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.4582   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -1.4500   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    0.0638   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    0.1823   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307    1.3825   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    0.9353    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6574    1.6092   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    2.0247    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2429   -0.2882    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9153   -1.6228    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -2.5374    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.6260    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    2.3984    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  2  0
 26 27  1  0
  8  2  1  0
 27 13  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 12 34  1  0
 16 35  1  0
 16 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  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       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM    9  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       0.564  -3.644   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.104  -0.976   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       3.913  -5.525   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.437  -6.990   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.897  -6.990   0.000  0.00  0.00           C+0
HETATM   17  S   UNK     0       1.421  -5.525   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0       4.343  -8.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.874  -8.075   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.500  -6.668   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       6.779  -9.321   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.311  -9.160   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.216 -10.406   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       8.590 -11.812   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.058 -11.973   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.153 -10.727   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.495 -13.058   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0246223
HETATM    1  C1  UNL     1       4.572   1.497  -0.564  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.752   0.701  -0.188  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.949   0.894  -0.883  1.00  0.00           C  
HETATM    4 CL1  UNL     1       6.992   2.078  -2.181  1.00  0.00          CL  
HETATM    5  C4  UNL     1       8.079   0.187  -0.577  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.039  -0.730   0.432  1.00  0.00           C  
HETATM    7  C6  UNL     1       6.862  -0.925   1.121  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.698  -0.218   0.828  1.00  0.00           C  
HETATM    9  S1  UNL     1       4.256  -0.531   1.744  1.00  0.00           S  
HETATM   10  O1  UNL     1       3.865   0.774   2.413  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.574  -1.480   2.869  1.00  0.00           O  
HETATM   12  N1  UNL     1       2.945  -1.101   0.794  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.783  -0.258   0.677  1.00  0.00           C  
HETATM   14  N2  UNL     1       0.663  -0.474   0.007  1.00  0.00           N  
HETATM   15  C9  UNL     1      -0.286   0.416   0.029  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.589   0.198  -0.732  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.539  -0.481   0.150  1.00  0.00           C  
HETATM   18  O3  UNL     1      -2.215  -0.788   1.340  1.00  0.00           O  
HETATM   19  N3  UNL     1      -3.838  -0.822  -0.269  1.00  0.00           N  
HETATM   20  C12 UNL     1      -4.301  -0.514  -1.608  1.00  0.00           C  
HETATM   21  C13 UNL     1      -5.536   0.294  -1.520  1.00  0.00           C  
HETATM   22  N4  UNL     1      -6.414   0.063  -0.471  1.00  0.00           N  
HETATM   23  C14 UNL     1      -7.215   1.208  -0.089  1.00  0.00           C  
HETATM   24  C15 UNL     1      -6.122  -0.819   0.559  1.00  0.00           C  
HETATM   25  C16 UNL     1      -4.805  -1.493   0.574  1.00  0.00           C  
HETATM   26  C17 UNL     1      -0.063   1.556   0.766  1.00  0.00           C  
HETATM   27  S2  UNL     1       1.502   1.270   1.379  1.00  0.00           S  
HETATM   28  H1  UNL     1       3.769   0.919  -1.046  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.169   2.066   0.318  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.877   2.297  -1.288  1.00  0.00           H  
HETATM   31  H4  UNL     1       9.000   0.348  -1.125  1.00  0.00           H  
HETATM   32  H5  UNL     1       8.950  -1.296   0.675  1.00  0.00           H  
HETATM   33  H6  UNL     1       6.839  -1.645   1.909  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.014  -2.010   0.338  1.00  0.00           H  
HETATM   35  H8  UNL     1      -1.952   1.188  -1.069  1.00  0.00           H  
HETATM   36  H9  UNL     1      -1.419  -0.458  -1.613  1.00  0.00           H  
HETATM   37  H10 UNL     1      -4.462  -1.450  -2.177  1.00  0.00           H  
HETATM   38  H11 UNL     1      -3.520   0.064  -2.178  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.086   0.182  -2.501  1.00  0.00           H  
HETATM   40  H13 UNL     1      -5.231   1.383  -1.519  1.00  0.00           H  
HETATM   41  H14 UNL     1      -8.053   0.935   0.571  1.00  0.00           H  
HETATM   42  H15 UNL     1      -7.657   1.609  -1.026  1.00  0.00           H  
HETATM   43  H16 UNL     1      -6.589   2.025   0.335  1.00  0.00           H  
HETATM   44  H17 UNL     1      -6.243  -0.288   1.550  1.00  0.00           H  
HETATM   45  H18 UNL     1      -6.915  -1.623   0.600  1.00  0.00           H  
HETATM   46  H19 UNL     1      -4.899  -2.537   0.154  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.429  -1.626   1.610  1.00  0.00           H  
HETATM   48  H21 UNL     1      -0.769   2.398   0.881  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    3    8
CONECT    3    4    5
CONECT    5    6    6   31
CONECT    6    7   32
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   10   11   11
CONECT    9   12
CONECT   12   13   34
CONECT   13   14   14   27
CONECT   14   15
CONECT   15   16   26   26
CONECT   16   17   35   36
CONECT   17   18   18   19
CONECT   19   20   25
CONECT   20   21   37   38
CONECT   21   22   39   40
CONECT   22   23   24
CONECT   23   41   42   43
CONECT   24   25   44   45
CONECT   25   46   47
CONECT   26   27   48
END

HMDB0246223
     RDKit          3D
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)be...
 48 50  0  0  0  0  0  0  0  0999 V2000
    4.5720    1.4972   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7518    0.7011   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    0.8941   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9919    2.0777   -2.1812 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    0.1874   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0393   -0.7301    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8619   -0.9250    1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6983   -0.2183    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557   -0.5307    1.7440 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.8648    0.7740    2.4130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744   -1.4796    2.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -1.1010    0.7941 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826   -0.2578    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625   -0.4739    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2858    0.4165    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5886    0.1976   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -0.4811    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -0.7877    1.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8377   -0.8218   -0.2689 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012   -0.5143   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5361    0.2944   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143    0.0626   -0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2149    1.2084   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1215   -0.8193    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8054   -1.4926    0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    1.5556    0.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022    1.2697    1.3791 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.9192   -1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    2.0657    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768    2.2968   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    0.3483   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9498   -1.2961    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388   -1.6446    1.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0137   -2.0105    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517    1.1882   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4187   -0.4582   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4623   -1.4500   -2.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    0.0638   -2.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864    0.1823   -2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307    1.3825   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0527    0.9353    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6574    1.6092   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5893    2.0247    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2429   -0.2882    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9153   -1.6228    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -2.5374    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -1.6260    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7690    2.3984    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  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  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 15 26  2  0
 26 27  1  0
  8  2  1  0
 27 13  1  0
 25 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
 12 34  1  0
 16 35  1  0
 16 36  1  0
 20 37  1  0
 20 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 26 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulphonamide	Generator
3-Chloro-2-methyl-N-(4-(2-(4-methyl-1-piperazinyl)-2-oxoethyl)-1,3-thiazol-2-yl)benzenesulfonamide	HMDB

Chemical Formula

C₁₇H₂₁ClN₄O₃S₂

Average Molecular Weight

428.95

Monoisotopic Molecular Weight

428.0743606

IUPAC Name

3-chloro-2-methyl-N-{4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl}benzene-1-sulfonamide

Traditional Name

3-chloro-2-methyl-N-{4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl}benzenesulfonamide

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C(=O)CC1=CSC(NS(=O)(=O)C2=C(C)C(Cl)=CC=C2)=N1

InChI Identifier

InChI=1S/C17H21ClN4O3S2/c1-12-14(18)4-3-5-15(12)27(24,25)20-17-19-13(11-26-17)10-16(23)22-8-6-21(2)7-9-22/h3-5,11H,6-10H2,1-2H3,(H,19,20)

InChI Key

YDPRNGAPPNPYQQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
2,4-disubstituted 1,3-thiazole
Chlorobenzene
Halobenzene
N-alkylpiperazine
N-methylpiperazine
Toluene
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
Organosulfonic acid amide
Azole
Heteroaromatic compound
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Tertiary carboxylic acid amide
Thiazole
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organohalogen compound
Amine
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Organosulfur 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	2.24	ALOGPS
logP	1.8	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.54	ChemAxon
pKa (Strongest Basic)	7.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.61 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.02 m³·mol⁻¹	ChemAxon
Polarizability	41.96 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+H]+	191.346	30932474
DeepCCS	[M-H]-	188.988	30932474
DeepCCS	[M-2H]-	222.917	30932474
DeepCCS	[M+Na]+	198.146	30932474
AllCCS	[M+H]+	194.9	32859911
AllCCS	[M+H-H2O]+	192.6	32859911
AllCCS	[M+NH4]+	197.1	32859911
AllCCS	[M+Na]+	197.7	32859911
AllCCS	[M-H]-	189.4	32859911
AllCCS	[M+Na-2H]-	189.8	32859911
AllCCS	[M+HCOO]-	190.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide	CN1CCN(CC1)C(=O)CC1=CSC(NS(=O)(=O)C2=C(C)C(Cl)=CC=C2)=N1	4950.1	Standard polar	33892256
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide	CN1CCN(CC1)C(=O)CC1=CSC(NS(=O)(=O)C2=C(C)C(Cl)=CC=C2)=N1	3335.6	Standard non polar	33892256
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide	CN1CCN(CC1)C(=O)CC1=CSC(NS(=O)(=O)C2=C(C)C(Cl)=CC=C2)=N1	3758.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide,1TMS,isomer #1	CC1=C(Cl)C=CC=C1S(=O)(=O)N(C1=NC(CC(=O)N2CCN(C)CC2)=CS1)[Si](C)(C)C	3396.5	Semi standard non polar	33892256
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide,1TMS,isomer #1	CC1=C(Cl)C=CC=C1S(=O)(=O)N(C1=NC(CC(=O)N2CCN(C)CC2)=CS1)[Si](C)(C)C	3324.0	Standard non polar	33892256
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide,1TMS,isomer #1	CC1=C(Cl)C=CC=C1S(=O)(=O)N(C1=NC(CC(=O)N2CCN(C)CC2)=CS1)[Si](C)(C)C	4641.6	Standard polar	33892256
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide,1TBDMS,isomer #1	CC1=C(Cl)C=CC=C1S(=O)(=O)N(C1=NC(CC(=O)N2CCN(C)CC2)=CS1)[Si](C)(C)C(C)(C)C	3589.3	Semi standard non polar	33892256
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide,1TBDMS,isomer #1	CC1=C(Cl)C=CC=C1S(=O)(=O)N(C1=NC(CC(=O)N2CCN(C)CC2)=CS1)[Si](C)(C)C(C)(C)C	3573.0	Standard non polar	33892256
3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide,1TBDMS,isomer #1	CC1=C(Cl)C=CC=C1S(=O)(=O)N(C1=NC(CC(=O)N2CCN(C)CC2)=CS1)[Si](C)(C)C(C)(C)C	4676.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9321100000-13bfc208bfbfc46c7b29	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide 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 - 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide 10V, Positive-QTOF	splash10-004i-0012900000-9499bbbedf1b6f721566	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide 20V, Positive-QTOF	splash10-004i-0317900000-2738639d4bce1c68ca14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide 40V, Positive-QTOF	splash10-004i-1934100000-570a0bdb21dba7c1434f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide 10V, Negative-QTOF	splash10-004i-0010900000-4a4af0bcf00bd33ff224	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide 20V, Negative-QTOF	splash10-004i-0292500000-f043879349a07947f67c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide 40V, Negative-QTOF	splash10-01yk-3559000000-e30a6c9537998a1a9a57	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

5293844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6918651

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide (HMDB0246223)

MOL for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

3D MOL for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

3D SDF for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

3D-SDF for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

PDB for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

3D PDB for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

SMILES for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

INCHI for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

Structure for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

3D Structure for HMDB0246223 (3-Chloro-2-methyl-N-(4-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)thiazol-2-yl)benzenesulfonamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra