2-chloro-N-(2-methyl-5-sulfamoylphenyl)acetamide - ≥95% , CAS No.904590-92-7

CAS: 904590-92-7 Cat. No.: C1261855 Molecular Weight: 262.71 EC Number: 985-009-6

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)S(=O)(=O)N)NC(=O)CCl
• IUPAC Name: 2-chloro-N-(2-methyl-5-sulfamoylphenyl)acetamide
• InChIKey: QTAGIXPSSLCDJA-UHFFFAOYSA-N
• INCHI: 1S/C9H11ClN2O3S/c1-6-2-3-7(16(11,14)15)4-8(6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)(H2,11,14,15)
• Molecular Weight: 262.71

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Anilides N-arylamides Organosulfonamides Chloroacetamides Aminosulfonyl compounds Secondary carboxylic acid amides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-toluenesulfonamide - Benzenesulfonamide - Anilide - Benzenesulfonyl group - N-arylamide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Chloroacetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic oxygen compound - Alkyl halide - Alkyl chloride - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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

Chemical and Physical Properties

• Molecular Weight: 262.710 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 262.018 Da
• Monoisotopic Mass: 262.018 Da
• Topological Polar Surface Area: 97.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 352.000
• 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