N-[2-(1H-1,3-benzodiazol-2-yl)phenyl]-4-(pyrrolidine-1-sulfonyl)benzamide , CAS No.313528-77-7

CAS: 313528-77-7 Cat. No.: N960662 Molecular Weight: 446.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=CC=CC=C3C4=NC5=CC=CC=C5N4
• IUPAC Name: N-[2-(1H-benzimidazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
• InChIKey: ZZOAWUCSAFHZJM-UHFFFAOYSA-N
• INCHI: 1S/C24H22N4O3S/c29-24(17-11-13-18(14-12-17)32(30,31)28-15-5-6-16-28)27-20-8-2-1-7-19(20)23-25-21-9-3-4-10-22(21)26-23/h1-4,7-14H,5-6,15-16H2,(H,25,26)(H,27,29)
• Molecular Weight: 446.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Benzanilides Phenylimidazoles Benzenesulfonamides Benzamides Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Heteroaromatic compounds Pyrrolidines Sulfonyls Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - Benzanilide - Aromatic anilide - 2-phenylimidazole - Benzenesulfonamide - Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Imidazole - Heteroaromatic compound - Azole - Pyrrolidine - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached 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: 446.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 446.141 Da
• Monoisotopic Mass: 446.141 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 756.000
• 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