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Showing metabocard for p-Chlorobenzenesulfonamide (HMDB0061173)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-07-22 19:52:30 UTC
Update Date2023-02-21 17:30:21 UTC
HMDB IDHMDB0061173
Secondary Accession Numbers
  • HMDB61173
Metabolite Identification
Common Namep-Chlorobenzenesulfonamide
Descriptionp-Chlorobenzenesulfonamide 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. p-Chlorobenzenesulfonamide is a very weakly acidic compound (based on its pKa). Chlorpropamide is a drug in the sulfonylurea class used to treat type 2 diabetes mellitus. It is a long-acting 1st generation sulfonylurea. p-Chlorobenzenesulfonamide is a metabolite of chlorpropamide. It has more side effects than other sulfonylureas and its use is no longer recommended.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061173 (p-Chlorobenzenesulfonamide)

98645-45-5.mol
  Mrv0541 07221312522D          

 11 11  0  0  0  0            999 V2000
   -1.2486    0.0019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -0.0140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061173 (p-Chlorobenzenesulfonamide)

HMDB0061173
     RDKit          3D
p-Chlorobenzenesulfonamide
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9493    0.6881   -0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.7280    0.0411 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2367   -1.6259   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -1.3796    1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -0.3297    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -0.2934   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.0179   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.3022    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    0.7022    0.0699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.2642    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.0444    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.0606   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    1.4275    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -0.5175   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.0447   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    0.4835    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.0724    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
 11 17  1  0
M  END
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3D SDF for HMDB0061173 (p-Chlorobenzenesulfonamide)

98645-45-5.mol
  Mrv0541 07221312522D          

 11 11  0  0  0  0            999 V2000
   -1.2486    0.0019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    0.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0737   -0.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -0.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -0.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    0.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -0.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0737   -0.0140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061173

> <DATABASE_NAME>
hmdb

> <SMILES>
NS(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)

> <INCHI_KEY>
HHHDJHHNEURCNV-UHFFFAOYSA-N

> <FORMULA>
C6H6ClNO2S

> <MOLECULAR_WEIGHT>
191.635

> <EXACT_MASS>
190.980776838

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.08141327676406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorobenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.1833212619999998

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.684289159502255

> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004

> <JCHEM_REFRACTIVITY>
43.020700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-chlorobenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0061173 (p-Chlorobenzenesulfonamide)

HMDB0061173
     RDKit          3D
p-Chlorobenzenesulfonamide
 17 17  0  0  0  0  0  0  0  0999 V2000
    2.9493    0.6881   -0.1351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.7280    0.0411 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.2367   -1.6259   -1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097   -1.3796    1.3464 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -0.3297    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488   -0.2934   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    0.0179   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697    0.3022    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    0.7022    0.0699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425    0.2642    1.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -0.0444    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384    1.0606   -1.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063    1.4275    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0706   -0.5175   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667    0.0447   -2.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2461    0.4835    2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769   -0.0724    2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  2  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
 10 16  1  0
 11 17  1  0
M  END
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PDB for HMDB0061173 (p-Chlorobenzenesulfonamide)

HEADER    PROTEIN                                 22-JUL-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 98645-45-5.mol                                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUL-13         0                                  
HETATM    1  S   UNK     0      -2.331   0.004   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0      -0.772  -0.004   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.722   1.522   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0      -3.871  -0.231   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.208  -1.522   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.007  -1.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.011   1.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.533  -1.343   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.544   1.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.312  -0.015   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       3.871  -0.026   0.000  0.00  0.00          Cl+0
CONECT    1    2    3    4    5                                             
CONECT    2    1    6    7                                                  
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1                                                            
CONECT    6    2    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   10                                                       
CONECT   10    8    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0061173 (p-Chlorobenzenesulfonamide)

COMPND    HMDB0061173
HETATM    1  N1  UNL     1       2.949   0.688  -0.135  1.00  0.00           N  
HETATM    2  S1  UNL     1       1.991  -0.728   0.041  1.00  0.00           S  
HETATM    3  O1  UNL     1       2.237  -1.626  -1.126  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.310  -1.380   1.346  1.00  0.00           O  
HETATM    5  C1  UNL     1       0.273  -0.330   0.049  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.449  -0.293  -1.127  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.807   0.018  -1.152  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.470   0.302   0.023  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -4.176   0.702   0.070  1.00  0.00          CL  
HETATM   10  C5  UNL     1      -1.743   0.264   1.195  1.00  0.00           C  
HETATM   11  C6  UNL     1      -0.395  -0.044   1.223  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.938   1.061  -1.113  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.706   1.428   0.564  1.00  0.00           H  
HETATM   14  H3  UNL     1       0.071  -0.518  -2.061  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.367   0.045  -2.077  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.246   0.484   2.119  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.177  -0.072   2.161  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3    3    4    4
CONECT    2    5
CONECT    5    6    6   11
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   10
CONECT   10   11   11   16
CONECT   11   17
END
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SMILES for HMDB0061173 (p-Chlorobenzenesulfonamide)

NS(=O)(=O)C1=CC=C(Cl)C=C1
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INCHI for HMDB0061173 (p-Chlorobenzenesulfonamide)

InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
p-ChlorobenzenesulphonamideGenerator
4-ChlorobenzenesulphonamideGenerator
Chemical FormulaC6H6ClNO2S
Average Molecular Weight191.635
Monoisotopic Molecular Weight190.980776838
IUPAC Name4-chlorobenzene-1-sulfonamide
Traditional Name4-chlorobenzenesulfonamide
CAS Registry NumberNot Available
SMILES
NS(=O)(=O)C1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
InChI KeyHHHDJHHNEURCNV-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonamides
Direct ParentBenzenesulfonamides
Alternative Parents
Substituents
  • Benzenesulfonamide
  • Benzenesulfonyl group
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Organosulfonic acid amide
  • Aminosulfonyl compound
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66824
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available