2-chloro-N-[4-methyl-3-(piperidine-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 229273
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1C)N1CCCCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCCCC1)C
• InChI: InChI=1S/C14H19ClN2O3S/c1-11-5-6-12(16-14(18)10-15)9-13(11)21(19,20)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3,(H,16,18)
• InChIKey: GZAZDTFCWMTGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-methyl-3-(piperidine-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-methyl-3-(piperidine-1-sulfonyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[4-methyl-3-(piperidine-1-sulfonyl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03150470
• PubChem SID: 164285183
• PubChem CID: 3685465

CALCULATED PROPERTIES

• Acid pKa: 13.256312
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1654704
• LogD (pH = 7.4): 2.16547
• Log P: 2.1654704
• Molar Refractivity: 84.8087 cm^3
• Polarizability: 32.619198 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%