2-chloro-N-[2-(dimethylamino)-5-(piperidine-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 251621
• Molecular Formular: C15H22ClN3O3S
• Molecular Mass: 359.87148
• Monoisotopic Mass: 359.10704026
• SMILES: S(=O)(=O)(c1cc(c(cc1)N(C)C)NC(=O)CCl)N1CCCCC1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N(C)C)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C15H22ClN3O3S/c1-18(2)14-7-6-12(10-13(14)17-15(20)11-16)23(21,22)19-8-4-3-5-9-19/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,17,20)
• InChIKey: OETOYNXZJCUAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(dimethylamino)-5-(piperidine-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(dimethylamino)-5-(piperidine-1-sulfonyl)phenyl]acetamide
• Synonyms: 2-chloro-N-[2-(dimethylamino)-5-(piperidin-1-ylsulfonyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08444136
• PubChem SID: 164307531
• PubChem CID: 16226923

CALCULATED PROPERTIES

• Acid pKa: 12.656571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7600698
• LogD (pH = 7.4): 1.7600904
• Log P: 1.7600929
• Molar Refractivity: 94.1961 cm^3
• Polarizability: 35.680767 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.878

Product Information

• Purity: 95%