N-De(4-sulfonamidophenyl)-N'-(4-sulfonamidophenyl) Celecoxib - ≥95% , CAS No.331943-04-5

CAS: 331943-04-5 Cat. No.: N1033564 Molecular Weight: 381.37 EC Number: 691-710-5 PubChem CID: 9951856

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=NN(C(=C2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(=O)N
• IUPAC Name: 4-[3-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
• InChIKey: LGIMTMFJBCXYRP-UHFFFAOYSA-N
• INCHI: 1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)23(22-15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
• Isomeric SMILES: CC1=CC=C(C=C1)C2=NN(C(=C2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(=O)N
• PubChem CID: 9951856
• Molecular Weight: 381.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Toluenes Organosulfonamides Heteroaromatic compounds Aminosulfonyl compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Benzenesulfonamide - Benzenesulfonyl group - Toluene - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Heteroaromatic compound - Aminosulfonyl compound - Azacycle - Alkyl halide - Alkyl fluoride - Organic oxide - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl 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: 381.400 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 381.076 Da
• Monoisotopic Mass: 381.076 Da
• Topological Polar Surface Area: 86.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 577.000
• 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