ethyl 2-[4-(benzenesulfonyl)piperazin-1-yl]acetate

• ChemBase ID: 258687
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: S(=O)(=O)(N1CCN(CC(=O)OCC)CC1)c1ccccc1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C14H20N2O4S/c1-2-20-14(17)12-15-8-10-16(11-9-15)21(18,19)13-6-4-3-5-7-13/h3-7H,2,8-12H2,1H3
• InChIKey: AFCOFRSAZNSZDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(benzenesulfonyl)piperazin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(benzenesulfonyl)piperazin-1-yl]acetate
• Synonyms: ethyl 2-[4-(benzenesulfonyl)piperazin-1-yl]acetate

Database IDs

• MDL Number: MFCD06052956
• PubChem SID: 164314597
• PubChem CID: 4463428

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8425238
• LogD (pH = 7.4): 0.8542816
• Log P: 0.8544336
• Molar Refractivity: 79.6617 cm^3
• Polarizability: 31.934832 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%