2-chloro-N-{[2-(piperidine-1-sulfonyl)phenyl]methyl}acetamide

• ChemBase ID: 253987
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: S(=O)(=O)(N1CCCCC1)c1c(CNC(=O)CCl)cccc1
• Canonical SMILES: ClCC(=O)NCc1ccccc1S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C14H19ClN2O3S/c15-10-14(18)16-11-12-6-2-3-7-13(12)21(19,20)17-8-4-1-5-9-17/h2-3,6-7H,1,4-5,8-11H2,(H,16,18)
• InChIKey: SFFWSECVNKKCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{[2-(piperidine-1-sulfonyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{[2-(piperidine-1-sulfonyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-[2-(piperidin-1-ylsulfonyl)benzyl]acetamide

Database IDs

• MDL Number: MFCD11099386
• PubChem SID: 164309897
• PubChem CID: 39869421

CALCULATED PROPERTIES

• Acid pKa: 12.576766
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3589537
• LogD (pH = 7.4): 1.3589511
• Log P: 1.3589537
• Molar Refractivity: 82.8217 cm^3
• Polarizability: 32.69978 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.951

Product Information

• Purity: 95%