N-[2-chloro-5-(trifluoromethyl)phenyl]-N-(methylsulfonyl)glycine , CAS No.431908-96-2

CAS: 431908-96-2 Cat. No.: N1000166 PubChem CID: 21213196

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CS(=O)(=O)N(CC(=O)O)C1=C(C=CC(=C1)C(F)(F)F)Cl
• IUPAC Name: 2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetic acid
• InChIKey: MESAEJANDYSCQF-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClF3NO4S/c1-20(18,19)15(5-9(16)17)8-4-6(10(12,13)14)2-3-7(8)11/h2-4H,5H2,1H3,(H,16,17)
• Isomeric SMILES: CS(=O)(=O)N(CC(=O)O)C1=C(C=CC(=C1)C(F)(F)F)Cl
• PubChem CID: 21213196

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Trifluoromethylbenzenes Alpha amino acids and derivatives Chlorobenzenes Organosulfonamides Aryl chlorides Organic sulfonamides Aminosulfonyl compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Organonitrogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Trifluoromethylbenzene - Sulfanilide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organochloride - Organohalogen compound - Organic nitrogen compound - Organosulfur compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Carbonyl group - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 331.700 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 330.989 Da
• Monoisotopic Mass: 330.989 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 462.000
• 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