N-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]benzamide , CAS No.899997-73-0

CAS: 899997-73-0 Cat. No.: N934842 Molecular Weight: 387.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)S(=O)(=O)C2=CC=CC(=C2)NC(=O)NC(=O)C3=CC=CC=C3
• IUPAC Name: N-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]benzamide
• InChIKey: FNJLOCBKDRQVPC-UHFFFAOYSA-N
• INCHI: 1S/C19H21N3O4S/c23-18(15-8-3-1-4-9-15)21-19(24)20-16-10-7-11-17(14-16)27(25,26)22-12-5-2-6-13-22/h1,3-4,7-11,14H,2,5-6,12-13H2,(H2,20,21,23,24)
• Molecular Weight: 387.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas
        • Level5 N-acyl-phenylureas
          • Level6 N-benzoyl-N'-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: N-acyl-phenylureas
• Direct Parent: N-benzoyl-N'-phenylureas
• Alternative Parents: Benzenesulfonamides Benzoic acids and derivatives Benzenesulfonyl compounds Benzoyl derivatives Piperidines Organosulfonamides Sulfonyls Ureas Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzoyl-n'-phenylurea - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Piperidine - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbonic acid derivative - Urea - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzoyl-n'-phenylureas. These are n-acyl-phenylureas that have the acyl group substituted by 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: 387.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 387.125 Da
• Monoisotopic Mass: 387.125 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 619.000
• 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