2-chloro-4-(1-methanesulfonylpiperidin-4-yl)pyridine

• ChemBase ID: 62628
• Molecular Formular: C11H15ClN2O2S
• Molecular Mass: 274.767
• Monoisotopic Mass: 274.05427641
• SMILES: S(=O)(=O)(N1CCC(c2cc(ncc2)Cl)CC1)C
• Canonical SMILES: Clc1nccc(c1)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H15ClN2O2S/c1-17(15,16)14-6-3-9(4-7-14)10-2-5-13-11(12)8-10/h2,5,8-9H,3-4,6-7H2,1H3
• InChIKey: IGNHXSZWHALMKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(1-methanesulfonylpiperidin-4-yl)pyridine
• IUPAC Traditional name: 2-chloro-4-(1-methanesulfonylpiperidin-4-yl)pyridine
• Synonyms: 2'-Chloro-1-methanesulfonyl-1,2,3,4,5,6-hexahydro-[4,4']bipyridinyl

Database IDs

• MDL Number: MFCD19691544
• PubChem SID: 162028367
• PubChem CID: 66509878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7898257
• LogD (pH = 7.4): 0.78984106
• Log P: 0.78984123
• Molar Refractivity: 68.3551 cm^3
• Polarizability: 27.046642 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false