1-[4-(propan-2-yl)benzenesulfonyl]piperazine hydrochloride

• ChemBase ID: 255294
• Molecular Formular: C13H21ClN2O2S
• Molecular Mass: 304.83604
• Monoisotopic Mass: 304.1012266
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)C(C)C.Cl
• Canonical SMILES: CC(c1ccc(cc1)S(=O)(=O)N1CCNCC1)C.Cl
• InChI: InChI=1S/C13H20N2O2S.ClH/c1-11(2)12-3-5-13(6-4-12)18(16,17)15-9-7-14-8-10-15;/h3-6,11,14H,7-10H2,1-2H3;1H
• InChIKey: PDDMVVNSEDTNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)benzenesulfonyl]piperazine hydrochloride
• IUPAC Traditional name: 1-(4-isopropylbenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(4-isopropylphenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD03540892
• PubChem SID: 164311204
• PubChem CID: 43810561

CALCULATED PROPERTIES

• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.07406482
• LogD (pH = 7.4): 1.5371188
• Log P: 1.7357095
• Molar Refractivity: 72.9555 cm^3
• Polarizability: 29.209173 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.696

Product Information

• Purity: 95%