N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide , CAS No.330190-13-1

CAS: 330190-13-1 Cat. No.: N940936 Peso molecular: 479.600

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NC3=NC(=CS3)C4=CC=C(C=C4)OC
• IUPAC Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)sulfonylamino]benzamide
• InChIKey: VJHUYDLSNDDSJO-UHFFFAOYSA-N
• INCHI: 1S/C24H21N3O4S2/c1-16-7-13-19(14-8-16)33(29,30)27-21-6-4-3-5-20(21)23(28)26-24-25-22(15-32-24)17-9-11-18(31-2)12-10-17/h3-15,27H,1-2H3,(H,25,26,28)
• Peso molecular: 479.600

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Tosyl compounds
          • Level6 P-toluenesulfonamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Tosyl compounds
• Direct Parent: P-toluenesulfonamides
• Alternative Parents: Sulfanilides Benzenesulfonamides Benzenesulfonyl compounds Benzamides Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles 2,4-disubstituted thiazoles Alkyl aryl ethers Organosulfonamides Vinylogous amides Aminosulfonyl compounds Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-toluenesulfonamide - Sulfanilide - Benzenesulfonamide - Benzoic acid or derivatives - Benzamide - Benzenesulfonyl group - Phenol ether - Methoxybenzene - Phenoxy compound - Benzoyl - Anisole - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Organosulfonic acid amide - Azole - Heteroaromatic compound - Vinylogous amide - Aminosulfonyl compound - Thiazole - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic oxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
• 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: 479.600 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 479.097 Da
• Monoisotopic Mass: 479.097 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 743.000
• 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