2-(4-Chlorobenzenesulfonamido)-4-(methylsulfanyl)butanoic acid , CAS No.169187-01-3

CAS: 169187-01-3 Cat. No.: C977898 Molecular Weight: 323.800

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CSCCC(C(=O)O)NS(=O)(=O)C1=CC=C(C=C1)Cl
• IUPAC Name: 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
• InChIKey: GZEXLSPVDWIRGE-UHFFFAOYSA-N
• INCHI: 1S/C11H14ClNO4S2/c1-18-7-6-10(11(14)15)13-19(16,17)9-4-2-8(12)3-5-9/h2-5,10,13H,6-7H2,1H3,(H,14,15)
• Molecular Weight: 323.800

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 Methionine and derivatives

• 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: Methionine and derivatives
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Thia fatty acids Chlorobenzenes Organosulfonamides Aryl chlorides Aminosulfonyl compounds Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methionine or derivatives - Benzenesulfonamide - Benzenesulfonyl group - Chlorobenzene - Halobenzene - Thia fatty acid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Monocarboxylic acid or derivatives - Sulfenyl compound - Dialkylthioether - Carboxylic acid - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 323.800 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 323.005 Da
• Monoisotopic Mass: 323.005 Da
• Topological Polar Surface Area: 117.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 388.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1