2-chloro-3-[2-(1-methanesulfonylpyrrolidin-2-yl)ethyl]pyridine

• ChemBase ID: 62612
• Molecular Formular: C12H17ClN2O2S
• Molecular Mass: 288.79358
• Monoisotopic Mass: 288.06992647
• SMILES: S(=O)(=O)(N1C(CCc2c(nccc2)Cl)CCC1)C
• Canonical SMILES: Clc1ncccc1CCC1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C12H17ClN2O2S/c1-18(16,17)15-9-3-5-11(15)7-6-10-4-2-8-14-12(10)13/h2,4,8,11H,3,5-7,9H2,1H3
• InChIKey: AOARZZONOOPPIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[2-(1-methanesulfonylpyrrolidin-2-yl)ethyl]pyridine
• IUPAC Traditional name: 2-chloro-3-[2-(1-methanesulfonylpyrrolidin-2-yl)ethyl]pyridine
• Synonyms: 2-Chloro-3-[2-(1-methanesulfonyl-pyrrolidin-2-yl)-ethyl]-pyridine

Database IDs

• MDL Number: MFCD19691543
• PubChem SID: 162028351
• PubChem CID: 66509877

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4419065
• LogD (pH = 7.4): 1.4419194
• Log P: 1.4419196
• Molar Refractivity: 72.7493 cm^3
• Polarizability: 28.879614 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false