4-chloro-N-(5-((4-nitrophenyl)sulfonyl)thiazol-2-yl)benzamide , CAS No.302548-40-9

CAS: 302548-40-9 Cat. No.: C938189 Molecular Weight: 423.900

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C(=O)NC2=NC=C(S2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])Cl
• IUPAC Name: 4-chloro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
• InChIKey: VQGSZCOLJIUUMH-UHFFFAOYSA-N
• INCHI: 1S/C16H10ClN3O5S2/c17-11-3-1-10(2-4-11)15(21)19-16-18-9-14(26-16)27(24,25)13-7-5-12(6-8-13)20(22)23/h1-9H,(H,18,19,21)
• Molecular Weight: 423.900

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzenesulfonyl compounds Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes 2,5-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Sulfones Secondary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - Benzenesulfonyl group - Benzamide - Nitrobenzene - Nitroaromatic compound - Benzoyl - 2,5-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Sulfone - Sulfonyl - Thiazole - Carboxamide group - Organic nitro compound - C-nitro compound - Secondary carboxylic acid amide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Azacycle - Carboxylic acid derivative - Organic oxoazanium - Organoheterocyclic compound - Organic 1,3-dipolar compound - Organic zwitterion - Organic oxygen compound - Organohalogen compound - Organochloride - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.
• 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: 423.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 422.975 Da
• Monoisotopic Mass: 422.975 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 650.000
• 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