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

• ChemBase ID: 176535
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: C(c1c(onc1c1ccccc1)C)c1ccc(cc1)S(=O)(=O)N
• Canonical SMILES: Cc1onc(c1Cc1ccc(cc1)S(=O)(=O)N)c1ccccc1
• InChI: InChI=1S/C17H16N2O3S/c1-12-16(17(19-22-12)14-5-3-2-4-6-14)11-13-7-9-15(10-8-13)23(18,20)21/h2-10H,11H2,1H3,(H2,18,20,21)
• InChIKey: FCRHKSWIQHRYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]benzenesulfonamide
• Synonyms: 3-Phenyl-4-(4-aminosulfonylbenzyl)-5-methylisoxazole

Database IDs

• PubChem SID: 164232445
• PubChem CID: 71751605

CALCULATED PROPERTIES

• Acid pKa: 10.32232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.268241
• LogD (pH = 7.4): 3.2677932
• Log P: 3.268253
• Molar Refractivity: 89.309 cm^3
• Polarizability: 35.649 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P319630

3-Phenyl-4-(4-aminosulfonylbenzyl)-5-methylisoxazole is an impurity of Valdecoxib (V090000). Valdecoxib impurity A.