chempirical

Valdecoxib

C16H14N2O3SCAS 181695-72-7314.36 g/mol

Open in Covalent MOL file
ONSH2NOO
Sulfonamide

Properties

Molecular formula
C16H14N2O3S
Molar mass
314.36 g/mol
Exact mass
314.0725 Da
Melting point
172–173 °C
logP
2.96Crippen estimate
Polar surface area
86.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
3

Identifiers

CAS number
181695-72-7
SMILES
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey
LNPDTQAFDNKSHK-UHFFFAOYSA-N
InChI
InChI=1S/C16H14N2O3S/c1-11-15(12-7-9-14(10-8-12)22(17,19)20)16(18-21-11)13-5-3-2-4-6-13/h2-10H,1H3,(H2,17,19,20)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • Benzenesulfonamide, 4-(5-methyl-3-phenyl-4-isoxazolyl)-
  • 4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide
  • SC 65872
  • 4-(5-Methyl-3-phenylisoxazol-4-yl)benzenesulfonamide
  • Bextra
  • Valecoxib
  • Valus
  • Valz
  • Vx 2
  • Valdyn

Work with Valdecoxib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Parecoxib198470-84-757 % similar Parecoxib sodium198470-85-855 % similar Benzenesulfonamide98-10-247 % similar 5-Methyl-3-phenylisoxazole-4-carboxylic acid1136-45-445 % similar 5-Methyl-3-phenylisoxazole-4-carbonyl chloride16883-16-245 % similar P-Toluenesulfonamide70-55-344 % similar 2-Bromo-1-(5-methyl-3-phenylisoxazol-4-yl)ethan-1-one104777-39-142 % similar Toluenesulfonamide1333-07-941 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook