5-bromo-2-(1-methanesulfonylpiperidin-3-yl)pyridine

• ChemBase ID: 62706
• Molecular Formular: C11H15BrN2O2S
• Molecular Mass: 319.218
• Monoisotopic Mass: 318.00376073
• SMILES: S(=O)(=O)(N1CC(c2ncc(cc2)Br)CCC1)C
• Canonical SMILES: Brc1ccc(nc1)C1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C11H15BrN2O2S/c1-17(15,16)14-6-2-3-9(8-14)11-5-4-10(12)7-13-11/h4-5,7,9H,2-3,6,8H2,1H3
• InChIKey: CDWXTHJSAUZRPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19691475
• PubChem SID: 162028445
• PubChem CID: 66509904

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0193945
• LogD (pH = 7.4): 1.0201529
• Log P: 1.0201626
• Molar Refractivity: 69.5599 cm^3
• Polarizability: 27.954222 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