N-(5-chloro-2-methoxyphenyl)-N-(phenylsulfonyl)glycine - ≥95% , CAS No.328010-58-8

CAS: 328010-58-8 Cat. No.: N999878 PubChem CID: 1105769

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)Cl)N(CC(=O)O)S(=O)(=O)C2=CC=CC=C2
• IUPAC Name: 2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetic acid
• InChIKey: WLCOJLOLYHAWKG-UHFFFAOYSA-N
• INCHI: 1S/C15H14ClNO5S/c1-22-14-8-7-11(16)9-13(14)17(10-15(18)19)23(20,21)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,19)
• Isomeric SMILES: COC1=C(C=C(C=C1)Cl)N(CC(=O)O)S(=O)(=O)C2=CC=CC=C2
• PubChem CID: 1105769

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: Alpha amino acids and derivatives Benzenesulfonamides Methoxyanilines Benzenesulfonyl compounds Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Alpha-amino acid or derivatives - Methoxyaniline - Benzenesulfonyl group - Methoxybenzene - Phenoxy compound - Phenol ether - Anisole - Chlorobenzene - Halobenzene - Alkyl aryl ether - Aryl halide - Organosulfonic acid amide - Aryl chloride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organopnictogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organohalogen compound - Organochloride - 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: 355.800 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 355.028 Da
• Monoisotopic Mass: 355.028 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 500.000
• 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