N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4-dimethylphenyl)sulfonylacetamide , CAS No.518321-13-6

CAS: 518321-13-6 Cat. No.: N948976 Peso molecular: 399.500

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1)S(=O)(=O)N(C2=CC3=C(C=C2)OC(=C3C(=O)C)C)C(=O)C)C
• IUPAC Name: N-(3-acetyl-2-methyl-1-benzofuran-5-yl)-N-(2,4-dimethylphenyl)sulfonylacetamide
• InChIKey: YXZXHENMYDKFSM-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO5S/c1-12-6-9-20(13(2)10-12)28(25,26)22(16(5)24)17-7-8-19-18(11-17)21(14(3)23)15(4)27-19/h6-11H,1-5H3
• Peso molecular: 399.500

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 Benzofurans Benzenesulfonyl compounds m-Xylenes Aryl alkyl ketones Organosulfonic acids and derivatives Heteroaromatic compounds Furans Aminosulfonyl compounds Acetamides Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzofuran - Benzenesulfonyl group - Aryl ketone - M-xylene - Xylene - Aryl alkyl ketone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Acetamide - Furan - Ketone - Organoheterocyclic compound - Carboxylic acid derivative - Oxacycle - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen 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: 399.500 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 399.114 Da
• Monoisotopic Mass: 399.114 Da
• Topological Polar Surface Area: 93.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 715.000
• 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