1-(3,4-Difluorobenzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid , CAS No.793727-33-0

CAS: 793727-33-0 Cat. No.: D988322 Molecular Weight: 381.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CN(CCC1(C2=CC=CC=C2)C(=O)O)S(=O)(=O)C3=CC(=C(C=C3)F)F
• IUPAC Name: 1-(3,4-difluorophenyl)sulfonyl-4-phenylpiperidine-4-carboxylic acid
• InChIKey: KMCJCHZAMGFUNL-UHFFFAOYSA-N
• INCHI: 1S/C18H17F2NO4S/c19-15-7-6-14(12-16(15)20)26(24,25)21-10-8-18(9-11-21,17(22)23)13-4-2-1-3-5-13/h1-7,12H,8-11H2,(H,22,23)
• Molecular Weight: 381.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Benzenesulfonamides Piperidinecarboxylic acids Benzenesulfonyl compounds Fluorobenzenes Organosulfonamides Aryl fluorides Sulfonyls Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperidine - Benzenesulfonamide - Benzenesulfonyl group - Piperidinecarboxylic acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organohalogen compound - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
• 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: 381.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 381.085 Da
• Monoisotopic Mass: 381.085 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 607.000
• 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