N-(4-chlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide , CAS No.693233-91-9

CAS: 693233-91-9 Cat. No.: N933907 Peso molecular: 316.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CS(=O)(=O)N1CCC(CC1)C(=O)NC2=CC=C(C=C2)Cl
• IUPAC Name: N-(4-chlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
• InChIKey: XSVCEBBMABROJT-UHFFFAOYSA-N
• INCHI: 1S/C13H17ClN2O3S/c1-20(18,19)16-8-6-10(7-9-16)13(17)15-12-4-2-11(14)3-5-12/h2-5,10H,6-9H2,1H3,(H,15,17)
• Peso molecular: 316.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Piperidinecarboxamides N-arylamides Chlorobenzenes Organosulfonamides Organic sulfonamides Aryl chlorides Sulfonyls Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Piperidinecarboxamide - Anilide - N-arylamide - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Piperidine - Organosulfonic acid amide - Organic sulfonic acid amide - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Propiedades químicas y físicas

• Peso molecular: 316.800 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 316.065 Da
• Monoisotopic Mass: 316.065 Da
• Topological Polar Surface Area: 74.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 433.000
• 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