4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]benzene-1-sulfonamide

• ChemBase ID: 179419
• Molecular Formular: C32H25N3O6S2
• Molecular Mass: 611.6874
• Monoisotopic Mass: 611.11847754
• SMILES: c1cc(ccc1c1c(onc1c1ccccc1)C)S(=O)(=O)NS(=O)(=O)c1ccc(cc1)c1c(onc1c1ccccc1)C
• Canonical SMILES: Cc1onc(c1c1ccc(cc1)S(=O)(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C32H25N3O6S2/c1-21-29(31(33-40-21)25-9-5-3-6-10-25)23-13-17-27(18-14-23)42(36,37)35-43(38,39)28-19-15-24(16-20-28)30-22(2)41-34-32(30)26-11-7-4-8-12-26/h3-20,35H,1-2H3
• InChIKey: FDUYPVXQEAKTGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]benzenesulfonamide
• Synonyms: N-[4-(5-Methyl-3-phenyl-4-isoxazolyl)benzenesulfonyl]-4-(5-methyl-3-phenyl-4-isoxazolyl)benzenesulfonamide; Valdecoxib Impurity B; Valdecoxib Dimer

Database IDs

• PubChem SID: 164235329
• PubChem CID: 56955675

CALCULATED PROPERTIES

• Acid pKa: 1.8136021
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 7.5742435
• LogD (pH = 7.4): 7.574322
• Log P: 6.76886
• Molar Refractivity: 164.516 cm^3
• Polarizability: 68.66305 Å^3
• Polar Surface Area: 132.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - V090020

Valdecoxib Dimer is a dimeric impurity of the cyclooxygenase-2 inhibitor, Valdecoxib (V090000).