2-chloro-5-{3-[(4-fluorophenyl)methanesulfonylmethyl]-1,2,4-oxadiazol-5-yl}pyridine

• ChemBase ID: 96631
• Molecular Formular: C15H11ClFN3O3S
• Molecular Mass: 367.7825432
• Monoisotopic Mass: 367.01936813
• SMILES: n1c(c2ccc(nc2)Cl)onc1CS(=O)(=O)Cc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)CS(=O)(=O)Cc1noc(n1)c1ccc(nc1)Cl
• InChI: InChI=1S/C15H11ClFN3O3S/c16-13-6-3-11(7-18-13)15-19-14(20-23-15)9-24(21,22)8-10-1-4-12(17)5-2-10/h1-7H,8-9H2
• InChIKey: VBPOKQOQFSWSMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{3-[(4-fluorophenyl)methanesulfonylmethyl]-1,2,4-oxadiazol-5-yl}pyridine
• IUPAC Traditional name: 2-chloro-5-{3-[(4-fluorophenyl)methanesulfonylmethyl]-1,2,4-oxadiazol-5-yl}pyridine
• Synonyms: 2-Chloro-5-(3-{[(4-fluorobenzyl)sulphonyl]methyl}-1,2,4-oxadiazol-5-yl)pyridine

Database IDs

• MDL Number: MFCD01765299
• PubChem SID: 162083280
• PubChem CID: 2781834

CALCULATED PROPERTIES

• Acid pKa: 15.3134365
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.856889
• LogD (pH = 7.4): 2.8568897
• Log P: 2.8568897
• Molar Refractivity: 98.5802 cm^3
• Polarizability: 34.009777 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true