2-Methoxyethyl 2-methyl-5-[(phenylsulfonyl)amino]-1-benzofuran-3-carboxylate , CAS No.361179-72-8

CAS: 361179-72-8 Cat. No.: M945025 Peso molecular: 389.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)OCCOC
• IUPAC Name: 2-methoxyethyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
• InChIKey: ZLWPZLPINZPDIK-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO6S/c1-13-18(19(21)25-11-10-24-2)16-12-14(8-9-17(16)26-13)20-27(22,23)15-6-4-3-5-7-15/h3-9,12,20H,10-11H2,1-2H3
• Peso molecular: 389.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzofurans Furoic acid esters Furan-3-carboxylic acid esters Organosulfonamides Aminosulfonyl compounds Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers 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 - Organosulfonic acid amide - Heteroaromatic compound - Furan - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 389.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• 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: 598.000
• 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