4-(tert-butyl)-N-(5-((4-nitrophenyl)sulfonyl)thiazol-2-yl)benzamide , CAS No.302548-50-1

CAS: 302548-50-1 Cat. No.: T949078 Molecular Weight: 445.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=NC=C(S2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: 4-tert-butyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
• InChIKey: TZVJRAPQHYEMJE-UHFFFAOYSA-N
• INCHI: 1S/C20H19N3O5S2/c1-20(2,3)14-6-4-13(5-7-14)18(24)22-19-21-12-17(29-19)30(27,28)16-10-8-15(9-11-16)23(25)26/h4-12H,1-3H3,(H,21,22,24)
• Molecular Weight: 445.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylpropanes Benzamides Benzenesulfonyl compounds Benzoyl derivatives Nitroaromatic compounds 2,5-disubstituted thiazoles Sulfones Heteroaromatic compounds Secondary carboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic zwitterions Organonitrogen compounds Organooxygen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoic acid or derivatives - Benzenesulfonyl group - Nitrobenzene - Phenylpropane - Nitroaromatic compound - Benzoyl - 2,5-disubstituted 1,3-thiazole - Azole - Heteroaromatic compound - Sulfone - Sulfonyl - Thiazole - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Organoheterocyclic compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carboxylic acid derivative - Azacycle - Organic oxoazanium - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organic oxygen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Chemical and Physical Properties

• Molecular Weight: 445.500 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 445.077 Da
• Monoisotopic Mass: 445.077 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 725.000
• 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