1-(4-ethylbenzenesulfonyl)piperazine

• ChemBase ID: 26772
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: S(=O)(=O)(N1CCNCC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)S(=O)(=O)N1CCNCC1
• InChI: InChI=1S/C12H18N2O2S/c1-2-11-3-5-12(6-4-11)17(15,16)14-9-7-13-8-10-14/h3-6,13H,2,7-10H2,1H3
• InChIKey: SRABBUBLBVIBRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylbenzenesulfonyl)piperazine
• IUPAC Traditional name: 1-(4-ethylbenzenesulfonyl)piperazine
• Synonyms: 1-[(4-Ethylphenyl)sulfonyl]piperazine

Database IDs

• CAS Number: 777879-15-9
• MDL Number: MFCD06758168
• PubChem SID: 160990079
• PubChem CID: 16640525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21295428
• LogD (pH = 7.4): 1.2500997
• Log P: 1.4486904
• Molar Refractivity: 68.4069 cm^3
• Polarizability: 27.370619 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false