N-(4-fluorophenyl)-N-(methylsulfonyl)alanine , CAS No.1008066-93-0

CAS: 1008066-93-0 Cat. No.: N1005875 PubChem CID: 2985962

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C(=O)O)N(C1=CC=C(C=C1)F)S(=O)(=O)C
• IUPAC Name: 2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
• InChIKey: OYKQXERXKOJUFQ-UHFFFAOYSA-N
• INCHI: 1S/C10H12FNO4S/c1-7(10(13)14)12(17(2,15)16)9-5-3-8(11)4-6-9/h3-7H,1-2H3,(H,13,14)
• Isomeric SMILES: CC(C(=O)O)N(C1=CC=C(C=C1)F)S(=O)(=O)C
• PubChem CID: 2985962

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 Alanine 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: Alanine and derivatives
• Alternative Parents: Sulfanilides Fluorobenzenes Organosulfonamides Organic sulfonamides Aryl fluorides Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alanine or derivatives - Sulfanilide - Fluorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid amide - Aryl fluoride - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Monocarboxylic acid or derivatives - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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: 261.269 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 261.047 Da
• Monoisotopic Mass: 261.047 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 370.000
• 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