(2-(ethylthio)-1H-benzo[d]imidazol-1-yl)(4-(piperidin-1-ylsulfonyl)phenyl)methanone , CAS No.496777-81-2

CAS: 496777-81-2 Cat. No.: E973866 Molecular Weight: 429.600

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCSC1=NC2=CC=CC=C2N1C(=O)C3=CC=C(C=C3)S(=O)(=O)N4CCCCC4
• IUPAC Name: (2-ethylsulfanylbenzimidazol-1-yl)-(4-piperidin-1-ylsulfonylphenyl)methanone
• InChIKey: WRBCZEITYJRWMJ-UHFFFAOYSA-N
• INCHI: 1S/C21H23N3O3S2/c1-2-28-21-22-18-8-4-5-9-19(18)24(21)20(25)16-10-12-17(13-11-16)29(26,27)23-14-6-3-7-15-23/h4-5,8-13H,2-3,6-7,14-15H2,1H3
• Molecular Weight: 429.600

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonamides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonamides
• Alternative Parents: Benzenesulfonyl compounds Benzimidazoles Benzoic acids and derivatives Benzoyl derivatives Alkylarylthioethers Carbonylimidazoles N-acylimidazoles Organosulfonamides Piperidines Sulfonyls Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Benzimidazole - Benzoic acid or derivatives - Benzenesulfonyl group - Aryl thioether - Benzoyl - N-acylimidazole - Imidazole-1-carbonyl group - Alkylarylthioether - N-substituted imidazole - Piperidine - Organosulfonic acid amide - Azole - Imidazole - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Azacycle - Organoheterocyclic compound - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
• 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: 429.600 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 429.118 Da
• Monoisotopic Mass: 429.118 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 667.000
• 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