N-[4-(Piperidine-1-sulfonyl)-phenyl]-isonicotinamide , CAS No.692746-41-1

CAS: 692746-41-1 Cat. No.: N945037 Molecular Weight: 345.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=NC=C3
• IUPAC Name: N-(4-piperidin-1-ylsulfonylphenyl)pyridine-4-carboxamide
• InChIKey: VQDZDJWWHVCIJW-UHFFFAOYSA-N
• INCHI: 1S/C17H19N3O3S/c21-17(14-8-10-18-11-9-14)19-15-4-6-16(7-5-15)24(22,23)20-12-2-1-3-13-20/h4-11H,1-3,12-13H2,(H,19,21)
• Molecular Weight: 345.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Benzenesulfonamides Pyridinecarboxamides Benzenesulfonyl compounds Piperidines Organosulfonamides Sulfonyls Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Benzenesulfonamide - Pyridine carboxylic acid or derivatives - Benzenesulfonyl group - Pyridinecarboxamide - Pyridine - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 345.400 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 345.115 Da
• Monoisotopic Mass: 345.115 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 512.000
• 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