1-(4-butylbenzenesulfonyl)piperazine

• ChemBase ID: 26775
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C14H22N2O2S/c1-2-3-4-13-5-7-14(8-6-13)19(17,18)16-11-9-15-10-12-16/h5-8,15H,2-4,9-12H2,1H3
• InChIKey: IPZZHANOMZLYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-butylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-butylbenzenesulfonyl)piperazine
• Synonyms: 1-[(4-Butylphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD06759290
• PubChem SID: 160990082
• PubChem CID: 16640526

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67618304
• LogD (pH = 7.4): 2.139237
• Log P: 2.3378277
• Molar Refractivity: 77.6089 cm^3
• Polarizability: 31.049974 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false