1-(4-ethoxybenzenesulfonyl)piperazine

• ChemBase ID: 122265
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C12H18N2O3S/c1-2-17-11-3-5-12(6-4-11)18(15,16)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
• InChIKey: QJNBKRSWEFTWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxybenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-ethoxybenzenesulfonyl)piperazine
• Synonyms: 1-((4-ethoxyphenyl)sulfonyl)piperazine

Database IDs

• PubChem SID: 162216618
• PubChem CID: 2060840

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.97180766
• LogD (pH = 7.4): 0.49124628
• Log P: 0.68983704
• Molar Refractivity: 69.9765 cm^3
• Polarizability: 28.141544 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true