2-[1-(4-methanesulfonylbenzenesulfonyl)azetidin-3-yl]pyridine

• ChemBase ID: 841764
• Molecular Formular: C15H16N2O4S2
• Molecular Mass: 352.42854
• Monoisotopic Mass: 352.055149
• SMILES: S(=O)(=O)(N1CC(C1)c1ncccc1)c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)S(=O)(=O)C)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C15H16N2O4S2/c1-22(18,19)13-5-7-14(8-6-13)23(20,21)17-10-12(11-17)15-4-2-3-9-16-15/h2-9,12H,10-11H2,1H3
• InChIKey: SYYCDKVEJFUFQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-methanesulfonylbenzenesulfonyl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 2-[1-(4-methanesulfonylbenzenesulfonyl)azetidin-3-yl]pyridine
• Synonyms: 2-(1-{[4-(methylsulfonyl)phenyl]sulfonyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.651373
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.44017112
• LogD (pH = 7.4): 0.47258425
• Log P: 0.47301477
• Molar Refractivity: 86.7337 cm^3
• Polarizability: 35.121357 Å^3
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.62
• LOG S: -2.05
• Polar Surface Area: 84.41 Å^2
• Rotatable Bonds: 3