ethyl 2-phenyl-5-(N-tosylacetamido)benzofuran-3-carboxylate , CAS No.406475-91-0

CAS: 406475-91-0 Cat. No.: E934098 Molecular Weight: 477.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC2=C1C=C(C=C2)N(C(=O)C)S(=O)(=O)C3=CC=C(C=C3)C)C4=CC=CC=C4
• IUPAC Name: ethyl 5-[acetyl-(4-methylphenyl)sulfonylamino]-2-phenyl-1-benzofuran-3-carboxylate
• InChIKey: HYHKQKYKZVMFHC-UHFFFAOYSA-N
• INCHI: 1S/C26H23NO6S/c1-4-32-26(29)24-22-16-20(12-15-23(22)33-25(24)19-8-6-5-7-9-19)27(18(3)28)34(30,31)21-13-10-17(2)11-14-21/h5-16H,4H2,1-3H3
• Molecular Weight: 477.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class 2-arylbenzofuran flavonoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: 2-arylbenzofuran flavonoids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-arylbenzofuran flavonoids
• Alternative Parents: 2-phenylbenzofurans Tosyl compounds Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Furoic acid esters Furan-3-carboxylic acid esters Acetamides Aminosulfonyl compounds Organosulfonic acids and derivatives Heteroaromatic compounds Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-arylbenzofuran flavonoid - 2-phenylbenzofuran - Phenylbenzofuran - Benzenesulfonamide - Sulfanilide - Tosyl compound - Furoic acid ester - Benzofuran - Benzenesulfonyl group - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Toluene - Monocyclic benzene moiety - Benzenoid - Organic sulfonic acid or derivatives - Acetamide - Furan - Aminosulfonyl compound - Heteroaromatic compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
• 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: 477.500 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 477.125 Da
• Monoisotopic Mass: 477.125 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 825.000
• 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