N-(4-chloro-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-4-ethoxybenzenesulfonamide , CAS No.352435-97-3

CAS: 352435-97-3 Cat. No.: N958896 Molecular Weight: 419.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC3=C(C(=C2)Cl)OC4=C3C(=O)CCC4
• IUPAC Name: N-(4-chloro-9-oxo-7,8-dihydro-6H-dibenzofuran-2-yl)-4-ethoxybenzenesulfonamide
• InChIKey: GYHXJOAVQHQDED-UHFFFAOYSA-N
• INCHI: 1S/C20H18ClNO5S/c1-2-26-13-6-8-14(9-7-13)28(24,25)22-12-10-15-19-17(23)4-3-5-18(19)27-20(15)16(21)11-12/h6-11,22H,2-5H2,1H3
• Molecular Weight: 419.900

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 Benzofurans Benzenesulfonyl compounds Phenoxy compounds Phenol ethers Aryl alkyl ketones Alkyl aryl ethers Organosulfonamides Aryl chlorides Aminosulfonyl compounds Heteroaromatic compounds Furans Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Benzofuran - Phenoxy compound - Phenol ether - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Aryl chloride - Aryl halide - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Furan - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Ketone - Oxacycle - Ether - Organoheterocyclic compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: 419.900 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 419.059 Da
• Monoisotopic Mass: 419.059 Da
• Topological Polar Surface Area: 94.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 673.000
• 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