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

• ChemBase ID: 251579
• Molecular Formular: C16H23ClN2O4S
• Molecular Mass: 374.88282
• Monoisotopic Mass: 374.10670591
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(OC(C)C)cc1)N1CCCCC1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1OC(C)C)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C16H23ClN2O4S/c1-12(2)23-15-7-6-13(10-14(15)18-16(20)11-17)24(21,22)19-8-4-3-5-9-19/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H,18,20)
• InChIKey: ZIOFCGMZEWFLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08262844
• PubChem SID: 164307489
• PubChem CID: 9504127

CALCULATED PROPERTIES

• Acid pKa: 11.704339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2677605
• LogD (pH = 7.4): 2.2677402
• Log P: 2.2677608
• Molar Refractivity: 95.3981 cm^3
• Polarizability: 37.06886 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 2.919

Product Information

• Purity: 95%