2-chloro-4-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyridine

• ChemBase ID: 62069
• Molecular Formular: C13H19ClN2O2S
• Molecular Mass: 302.82016
• Monoisotopic Mass: 302.08557654
• SMILES: S(=O)(=O)(N1C(CCc2cc(ncc2)Cl)CCCC1)C
• Canonical SMILES: Clc1nccc(c1)CCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C13H19ClN2O2S/c1-19(17,18)16-9-3-2-4-12(16)6-5-11-7-8-15-13(14)10-11/h7-8,10,12H,2-6,9H2,1H3
• InChIKey: IRLLCLQGEFVVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyridine
• IUPAC Traditional name: 2-chloro-4-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]pyridine
• Synonyms: 2-Chloro-4-[2-(1-methanesulfonyl-piperidin-2-yl)-ethyl]-pyridine

Database IDs

• MDL Number: MFCD19691548
• PubChem SID: 162027808
• PubChem CID: 66509898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8864725
• LogD (pH = 7.4): 1.8864881
• Log P: 1.8864882
• Molar Refractivity: 77.3503 cm^3
• Polarizability: 30.709171 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