1-[4-(butan-2-yl)benzenesulfonyl]piperazine

• ChemBase ID: 26776
• Molecular Formular: C14H22N2O2S
• Molecular Mass: 282.40168
• Monoisotopic Mass: 282.14019895
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)C(CC)C
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)N1CCNCC1)C
• InChI: InChI=1S/C14H22N2O2S/c1-3-12(2)13-4-6-14(7-5-13)19(17,18)16-10-8-15-9-11-16/h4-7,12,15H,3,8-11H2,1-2H3
• InChIKey: GWJIWGHMZOHUCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(butan-2-yl)benzenesulfonyl]piperazine
• IUPAC Traditional name: 1-[4-(sec-butyl)benzenesulfonyl]piperazine
• Synonyms: 1-[(4-sec-Butylphenyl)sulfonyl]piperazine

Database IDs

• MDL Number: MFCD05266745
• PubChem SID: 160990083
• PubChem CID: 3695958

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5186335
• LogD (pH = 7.4): 1.9816874
• Log P: 2.180278
• Molar Refractivity: 77.5565 cm^3
• Polarizability: 31.04918 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.225

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%