4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzene-1-sulfonamide

• ChemBase ID: 129907
• Molecular Formular: C16H19FN2O3S
• Molecular Mass: 338.3970632
• Monoisotopic Mass: 338.1100417
• SMILES: O=S(=O)(N)c1ccc(c2oc(nc2C2CCCCC2)C)cc1F
• Canonical SMILES: Cc1nc(c(o1)c1ccc(c(c1)F)S(=O)(=O)N)C1CCCCC1
• InChI: InChI=1S/C16H19FN2O3S/c1-10-19-15(11-5-3-2-4-6-11)16(22-10)12-7-8-14(13(17)9-12)23(18,20)21/h7-9,11H,2-6H2,1H3,(H2,18,20,21)
• InChIKey: MIMJSJSRRDZIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclohexyl-2-methyl-1,3-oxazol-5-yl)-2-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: tilmacoxib
• Synonyms: Tilmacoxib

Database IDs

• PubChem SID: 162224193
• PubChem CID: 159271
• Chemspider ID: 140082
• Unique Ingredient Identifier: G6VI5P84SX
• Wikipedia Title: Tilmacoxib

CALCULATED PROPERTIES

• Acid pKa: 8.547749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5986733
• LogD (pH = 7.4): 2.572688
• Log P: 2.5990336
• Molar Refractivity: 84.3898 cm^3
• Polarizability: 34.233562 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true