Ethyl 5-{[(4-methoxyphenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylate , CAS No.331254-06-9

CAS: 331254-06-9 Cat. No.: E960615 Molecular Weight: 389.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(OC2=C1C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C
• IUPAC Name: ethyl 5-[(4-methoxyphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
• InChIKey: HPFSAIIIBGKFFH-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO6S/c1-4-25-19(21)18-12(2)26-17-10-5-13(11-16(17)18)20-27(22,23)15-8-6-14(24-3)7-9-15/h5-11,20H,4H2,1-3H3
• Molecular Weight: 389.400

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 Benzenesulfonyl compounds Benzofurans Furoic acid esters Phenoxy compounds Anisoles Methoxybenzenes Furan-3-carboxylic acid esters Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Oxacyclic compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Furoic acid ester - Benzofuran - Benzenesulfonyl group - Furoic acid or derivatives - Furan-3-carboxylic acid ester - Furan-3-carboxylic acid or derivatives - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Organosulfonic acid amide - Aminosulfonyl compound - Sulfonyl - Furan - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Carboxylic acid ester - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - 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: 389.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 389.093 Da
• Monoisotopic Mass: 389.093 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 610.000
• 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