2-chloro-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 251573
• Molecular Formular: C13H17ClN2O4S
• Molecular Mass: 332.80308
• Monoisotopic Mass: 332.05975571
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCl)CC1)c1ccc(cc1)OC
• Canonical SMILES: ClCC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C13H17ClN2O4S/c1-20-11-2-4-12(5-3-11)21(18,19)16-8-6-15(7-9-16)13(17)10-14/h2-5H,6-10H2,1H3
• InChIKey: KADYJZKMMKSOLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(4-methoxybenzenesulfonyl)piperazin-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD05862863
• PubChem SID: 164307483
• PubChem CID: 2051940

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48031518
• LogD (pH = 7.4): 0.48031518
• Log P: 0.48031518
• Molar Refractivity: 79.547 cm^3
• Polarizability: 31.601347 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%