4-Chlorobenzenesulfonamide - ≥98% , CAS No.98-64-6

CAS: 98-64-6 Cat. No.: C153873 Molecular Weight: 191.63 Beilstein Registry Number: 1308890 EC Number: 202-689-5

GRADE & PURITY ≥98%

Synonyms

ADD 55051 | Benzenesulfonamide, p-chloro- | DTXSID6052661 | 4-Chlorobenzenesulphonamide; P-chlorobenzene sulfonamide | AKOS000118790 | NSC403674 | NSC-403674 | 4-chloro benzenesulfonamide | 4-chlorobenzenesulfon amide | BDBM50025093 | F21231 | FT-0664552

Storage

Room temperature

Shipped In

Normal

Overview

Anticonvulsant against audiogenic convulsion.

Specifications

Synonyms

ADD 55051 | Benzenesulfonamide, p-chloro- | DTXSID6052661 | 4-Chlorobenzenesulphonamide; P-chlorobenzene sulfonamide | AKOS000118790 | NSC403674 | NSC-403674 | 4-chloro benzenesulfonamide | 4-chlorobenzenesulfon amide | BDBM50025093 | F21231 | FT-0664552

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754095
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754095
• Canonical Smiles: C1=CC(=CC=C1S(=O)(=O)N)Cl
• IUPAC Name: 4-chlorobenzenesulfonamide
• InChIKey: HHHDJHHNEURCNV-UHFFFAOYSA-N
• INCHI: 1S/C6H6ClNO2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H2,8,9,10)
• Isomeric SMILES: C1=CC(=CC=C1S(=O)(=O)N)Cl
• WGK Germany: 2
• RTECS: DB1400000
• Molecular Weight: 191.63
• Beilstein: 1308890
• Reaxy-Rn: 1308891
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1308891&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Organochlorides Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• 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
• Description: This compound 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Carbonic anhydrase (69 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO (Slightly), Methanol (Slightly)
• Melt Point(°C): 143.0 to 147.0 °C
• Molecular Weight: 191.640 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 190.981 Da
• Monoisotopic Mass: 190.981 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 213.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yajuan Wang, Wenqiang Liu, Jiangxin Li, Juan Zhang.  (2022)  Preparation of porous macromolecule oxazine poly-ionic liquid solid acid catalyst and its application in an esterification reaction.  JOURNAL OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY,  98  (1): (129-139).  [PMID:] [10.1002/jctb.7228]

2. Hanhui Yan, Yinna Liang, Tao Liu, Ciyuan Huang, Shangfei Yao, Haoran Huang, Yuwen Peng, Jianhua Xiong, Ke Sun, Hongxiang Zhu, Bingsuo Zou, Shuangfei Wang.  (2024)  Investigation of fullerene and non-fullerene materials in organic photocatalysts on the efficiency of photocatalytic degradation of polychlorinated biphenyls.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:39353352] [10.1016/j.jcis.2024.09.203]