N-(3-acetyl-2-methylnaphtho[1,2-b]furan-5-yl)-2,4,6-trimethylbenzenesulfonamide , CAS No.333351-29-4

CAS: 333351-29-4 Cat. No.: N955961 Molecular Weight: 421.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1)C)S(=O)(=O)NC2=CC3=C(C4=CC=CC=C42)OC(=C3C(=O)C)C)C
• IUPAC Name: N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-2,4,6-trimethylbenzenesulfonamide
• InChIKey: PIZSYSCKPFFVDW-UHFFFAOYSA-N
• INCHI: 1S/C24H23NO4S/c1-13-10-14(2)24(15(3)11-13)30(27,28)25-21-12-20-22(16(4)26)17(5)29-23(20)19-9-7-6-8-18(19)21/h6-12,25H,1-5H3
• Molecular Weight: 421.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthofurans
• Alternative Parents: Sulfanilides Naphthalenes Benzenesulfonamides Benzofurans Benzenesulfonyl compounds Aryl alkyl ketones Organosulfonamides Heteroaromatic compounds Furans Aminosulfonyl compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthofuran - Benzenesulfonamide - Naphthalene - Sulfanilide - Benzofuran - Benzenesulfonyl group - Aryl ketone - Aryl alkyl ketone - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Heteroaromatic compound - Furan - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Ketone - Oxacycle - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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: 421.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 421.135 Da
• Monoisotopic Mass: 421.135 Da
• Topological Polar Surface Area: 84.800 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 735.000
• 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