2-chloro-5-{3-[(2-methylpropane-2-sulfonyl)methyl]-1,2,4-oxadiazol-5-yl}pyridine

• ChemBase ID: 86387
• Molecular Formular: C12H14ClN3O3S
• Molecular Mass: 315.77586
• Monoisotopic Mass: 315.04444
• SMILES: S(=O)(=O)(Cc1noc(n1)c1cnc(cc1)Cl)C(C)(C)C
• Canonical SMILES: Clc1ccc(cn1)c1onc(n1)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C12H14ClN3O3S/c1-12(2,3)20(17,18)7-10-15-11(19-16-10)8-4-5-9(13)14-6-8/h4-6H,7H2,1-3H3
• InChIKey: MNNRDOGNKGSOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-{3-[(2-methylpropane-2-sulfonyl)methyl]-1,2,4-oxadiazol-5-yl}pyridine
• IUPAC Traditional name: 2-chloro-5-{3-[(2-methylpropane-2-sulfonyl)methyl]-1,2,4-oxadiazol-5-yl}pyridine
• Synonyms: 5-{3-[(tert-Butylsulphonyl)methyl]-1,2,4-oxadiazol-5-yl}-2-chloropyridine

Database IDs

• MDL Number: MFCD02090296
• PubChem SID: 162073503
• PubChem CID: 2798685

CALCULATED PROPERTIES

• Acid pKa: 15.306451
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1272993
• LogD (pH = 7.4): 2.1272998
• Log P: 2.1272998
• Molar Refractivity: 87.3908 cm^3
• Polarizability: 30.236822 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant