1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloropropan-1-one

• ChemBase ID: 251757
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: S(=O)(=O)(N1CCN(C(=O)C(Cl)C)CC1)c1ccccc1
• Canonical SMILES: CC(C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1)Cl
• InChI: InChI=1S/C13H17ClN2O3S/c1-11(14)13(17)15-7-9-16(10-8-15)20(18,19)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: CZTNZRZGTNFDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloropropan-1-one
• IUPAC Traditional name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-chloropropan-1-one
• Synonyms: 1-(2-chloropropanoyl)-4-(phenylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD08271753
• PubChem SID: 164307667
• PubChem CID: 16227005

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2067506
• LogD (pH = 7.4): 1.2067506
• Log P: 1.2067506
• Molar Refractivity: 77.5777 cm^3
• Polarizability: 30.87648 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.006

Product Information

• Purity: 95%