4-tert-butyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide , CAS No.300814-99-7

CAS: 300814-99-7 Cat. No.: T940167 Molecular Weight: 415.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC=CS3
• IUPAC Name: 4-tert-butyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
• InChIKey: CNJHPMUSTIPOAC-UHFFFAOYSA-N
• INCHI: 1S/C20H21N3O3S2/c1-20(2,3)15-6-4-14(5-7-15)18(24)22-16-8-10-17(11-9-16)28(25,26)23-19-21-12-13-27-19/h4-13H,1-3H3,(H,21,23)(H,22,24)
• Molecular Weight: 415.500

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 Phenylpropanes Benzenesulfonyl compounds Benzoyl derivatives Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Thiazoles Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - Benzenesulfonamide - Phenylpropane - Benzenesulfonyl group - Benzoic acid or derivatives - Benzamide - Benzoyl - Organosulfonic acid amide - Heteroaromatic compound - Azole - Aminosulfonyl compound - Thiazole - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen 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: 415.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 415.102 Da
• Monoisotopic Mass: 415.102 Da
• Topological Polar Surface Area: 125.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 626.000
• 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