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

• ChemBase ID: 251582
• Molecular Formular: C13H16Cl2N2O3S
• Molecular Mass: 351.24874
• Monoisotopic Mass: 350.02586874
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1Cl)N1CCCCC1
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)S(=O)(=O)N1CCCCC1)Cl
• InChI: InChI=1S/C13H16Cl2N2O3S/c14-9-13(18)16-10-4-5-11(15)12(8-10)21(19,20)17-6-2-1-3-7-17/h4-5,8H,1-3,6-7,9H2,(H,16,18)
• InChIKey: NMKMSYQBPDKDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444132
• PubChem SID: 164307492
• PubChem CID: 9391672

CALCULATED PROPERTIES

• Acid pKa: 13.002438
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2560937
• LogD (pH = 7.4): 2.2560928
• Log P: 2.2560937
• Molar Refractivity: 84.5723 cm^3
• Polarizability: 32.82623 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.125

Product Information

• Purity: 95%