Methyl N-(2-chlorophenyl)-N-(methylsulfonyl)glycinate , CAS No.392313-35-8

CAS: 392313-35-8 Cat. No.: M1015013 PubChem CID: 846618

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)CN(C1=CC=CC=C1Cl)S(=O)(=O)C
• IUPAC Name: methyl 2-(2-chloro-N-methylsulfonylanilino)acetate
• InChIKey: IQMCVRDRJAJDKF-UHFFFAOYSA-N
• INCHI: 1S/C10H12ClNO4S/c1-16-10(13)7-12(17(2,14)15)9-6-4-3-5-8(9)11/h3-6H,7H2,1-2H3
• Isomeric SMILES: COC(=O)CN(C1=CC=CC=C1Cl)S(=O)(=O)C
• PubChem CID: 846618

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Alpha amino acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acid esters
• Alternative Parents: Sulfanilides Chlorobenzenes Organosulfonamides Organic sulfonamides Aryl chlorides Methyl esters Aminosulfonyl compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Sulfanilide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid amide - Organosulfonic acid amide - Methyl ester - Aminosulfonyl compound - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
• 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: 277.730 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 277.018 Da
• Monoisotopic Mass: 277.018 Da
• Topological Polar Surface Area: 72.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 365.000
• 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