5-[(4-benzylpiperidin-1-yl)sulfonyl]-2-chloropyridine

• ChemBase ID: 232109
• Molecular Formular: C17H19ClN2O2S
• Molecular Mass: 350.86296
• Monoisotopic Mass: 350.08557654
• SMILES: S(=O)(=O)(N1CCC(Cc2ccccc2)CC1)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)S(=O)(=O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H19ClN2O2S/c18-17-7-6-16(13-19-17)23(21,22)20-10-8-15(9-11-20)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2
• InChIKey: XPNCVANGABHEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-benzylpiperidin-1-yl)sulfonyl]-2-chloropyridine
• IUPAC Traditional name: 5-(4-benzylpiperidin-1-ylsulfonyl)-2-chloropyridine
• Synonyms: 5-(4-Benzyl-piperidine-1-sulfonyl)-2-chloro-pyridine

Database IDs

• MDL Number: MFCD03988232
• PubChem SID: 164288019
• PubChem CID: 2433232

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.348936
• LogD (pH = 7.4): 3.348936
• Log P: 3.348936
• Molar Refractivity: 93.1051 cm^3
• Polarizability: 36.490337 Å^3
• Polar Surface Area: 50.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 3.862

Product Information

• Purity: 95%