1-(4-tert-butyl-2,6-dimethylbenzenesulfonyl)piperazine hydrochloride

• ChemBase ID: 258410
• Molecular Formular: C16H27ClN2O2S
• Molecular Mass: 346.91578
• Monoisotopic Mass: 346.14817679
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C(C)(C)C)C)N1CCNCC1.Cl
• Canonical SMILES: CC(c1cc(C)c(c(c1)C)S(=O)(=O)N1CCNCC1)(C)C.Cl
• InChI: InChI=1S/C16H26N2O2S.ClH/c1-12-10-14(16(3,4)5)11-13(2)15(12)21(19,20)18-8-6-17-7-9-18;/h10-11,17H,6-9H2,1-5H3;1H
• InChIKey: IUVHQJFNVQWJQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butyl-2,6-dimethylbenzenesulfonyl)piperazine hydrochloride
• IUPAC Traditional name: 1-(4-tert-butyl-2,6-dimethylbenzenesulfonyl)piperazine hydrochloride
• Synonyms: 1-[(4-tert-butyl-2,6-dimethylphenyl)sulfonyl]piperazine hydrochloride

Database IDs

• MDL Number: MFCD11857806
• PubChem SID: 164314320
• PubChem CID: 43810761

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.400955
• LogD (pH = 7.4): 2.8640087
• Log P: 3.0625994
• Molar Refractivity: 87.513 cm^3
• Polarizability: 34.579815 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 291 - 293°C
• Hydrophobicity(logP): 4.093

Product Information

• Purity: 95%