1-[4-(benzenesulfonyl)piperazin-1-yl]-4-chlorobutan-1-one

• ChemBase ID: 232711
• Molecular Formular: C14H19ClN2O3S
• Molecular Mass: 330.83026
• Monoisotopic Mass: 330.08049116
• SMILES: S(=O)(=O)(N1CCN(C(=O)CCCCl)CC1)c1ccccc1
• Canonical SMILES: ClCCCC(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H19ClN2O3S/c15-8-4-7-14(18)16-9-11-17(12-10-16)21(19,20)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2
• InChIKey: DNRMHILXALASRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-chlorobutan-1-one
• IUPAC Traditional name: 1-[4-(benzenesulfonyl)piperazin-1-yl]-4-chlorobutan-1-one
• Synonyms: 1-(4-chlorobutanoyl)-4-(phenylsulfonyl)piperazine

Database IDs

• MDL Number: MFCD04626509
• PubChem SID: 164288621
• PubChem CID: 3773377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1636597
• LogD (pH = 7.4): 1.1636604
• Log P: 1.1636604
• Molar Refractivity: 82.5382 cm^3
• Polarizability: 32.70141 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%