methyl 2-[4-(4-methylbenzenesulfonyl)piperazin-1-yl]acetate

• ChemBase ID: 240013
• Molecular Formular: C14H20N2O4S
• Molecular Mass: 312.3846
• Monoisotopic Mass: 312.11437813
• SMILES: S(=O)(=O)(N1CCN(CC(=O)OC)CC1)c1ccc(cc1)C
• Canonical SMILES: COC(=O)CN1CCN(CC1)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H20N2O4S/c1-12-3-5-13(6-4-12)21(18,19)16-9-7-15(8-10-16)11-14(17)20-2/h3-6H,7-11H2,1-2H3
• InChIKey: MBHMLZWODJGKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06056378
• PubChem SID: 164295923
• PubChem CID: 22197210

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0006778
• LogD (pH = 7.4): 1.0109149
• Log P: 1.011047
• Molar Refractivity: 79.9543 cm^3
• Polarizability: 31.86048 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.47

Product Information

• Purity: 95%