3,4,5-Trimethoxy-N-[4-(5-methyl-isoxazol-3-ylsulfamoyl)-phenyl]-benzamide , CAS No.356561-65-4

CAS: 356561-65-4 Cat. No.: T1276901 Molecular Weight: 447.5

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C(=C3)OC)OC)OC
• IUPAC Name: 3,4,5-trimethoxy-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzamide
• InChIKey: INRYHTLRPWLDLY-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3O7S/c1-12-9-18(22-30-12)23-31(25,26)15-7-5-14(6-8-15)21-20(24)13-10-16(27-2)19(29-4)17(11-13)28-3/h5-11H,1-4H3,(H,21,24)(H,22,23)
• Molecular Weight: 447.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Benzenesulfonamides Benzamides Benzenesulfonyl compounds Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Alkyl aryl ethers Organosulfonamides Imidolactams Heteroaromatic compounds Aminosulfonyl compounds Isoxazoles Secondary carboxylic acid amides Azacyclic compounds Oxacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Phenol ether - Methoxybenzene - Benzoyl - Phenoxy compound - Anisole - Alkyl aryl ether - Imidolactam - Organosulfonic acid amide - Isoxazole - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Heteroaromatic compound - Organosulfonic acid or derivatives - Azole - Carboxamide group - Secondary carboxylic acid amide - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxide - Organosulfur compound - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 447.500 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 447.11 Da
• Monoisotopic Mass: 447.11 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 679.000
• 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