1-(pentamethylbenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 237092
• Molecular Formular: C15H25ClN2O2S
• Molecular Mass: 332.8892
• Monoisotopic Mass: 332.13252673
• SMILES: S(=O)(=O)(c1c(c(c(c(c1C)C)C)C)C)N1CCNCC1.Cl
• Canonical SMILES: Cc1c(C)c(C)c(c(c1S(=O)(=O)N1CCNCC1)C)C.Cl
• InChI: InChI=1S/C15H24N2O2S.ClH/c1-10-11(2)13(4)15(14(5)12(10)3)20(18,19)17-8-6-16-7-9-17;/h16H,6-9H2,1-5H3;1H
• InChIKey: UDCUQUDAQFSTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentamethylbenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(pentamethylbenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(pentamethylphenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD07308409
• PubChem SID: 164293002
• PubChem CID: 16196345

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3961629
• LogD (pH = 7.4): 2.8592167
• Log P: 3.0578072
• Molar Refractivity: 83.9707 cm^3
• Polarizability: 32.586723 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.614

Product Information

• Purity: 95%
• Salt Data: HCl