N-(3-acetyl-2-methyl-1-(phenylsulfonyl)-1H-indol-5-yl)benzenesulfonamide , CAS No.102591-12-8

CAS: 102591-12-8 Cat. No.: N950943 Molecular Weight: 468.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(N1S(=O)(=O)C3=CC=CC=C3)C=CC(=C2)NS(=O)(=O)C4=CC=CC=C4)C(=O)C
• IUPAC Name: N-[3-acetyl-1-(benzenesulfonyl)-2-methylindol-5-yl]benzenesulfonamide
• InChIKey: YDKZLTDIRITUQJ-UHFFFAOYSA-N
• INCHI: 1S/C23H20N2O5S2/c1-16-23(17(2)26)21-15-18(24-31(27,28)19-9-5-3-6-10-19)13-14-22(21)25(16)32(29,30)20-11-7-4-8-12-20/h3-15,24H,1-2H3
• Molecular Weight: 468.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Indoles Benzenesulfonyl compounds Aryl alkyl ketones Substituted pyrroles Organosulfonamides Vinylogous amides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Indole - Indole or derivatives - Benzenesulfonyl group - Aryl ketone - Aryl alkyl ketone - Substituted pyrrole - Organosulfonic acid amide - Pyrrole - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Vinylogous amide - Ketone - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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: 468.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 468.081 Da
• Monoisotopic Mass: 468.081 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 880.000
• 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