ethyl 4-[2-(4-methanesulfonylphenyl)-2-oxoethyl]piperazine-1-carboxylate

• ChemBase ID: 42855
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(c1ccc(C(=O)CN2CCN(C(=O)OCC)CC2)cc1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)CC(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O5S/c1-3-23-16(20)18-10-8-17(9-11-18)12-15(19)13-4-6-14(7-5-13)24(2,21)22/h4-7H,3,8-12H2,1-2H3
• InChIKey: JURGBSDQQWPAKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(4-methanesulfonylphenyl)-2-oxoethyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(4-methanesulfonylphenyl)-2-oxoethyl]piperazine-1-carboxylate
• Synonyms: Ethyl 4-{2-[4-(methylsulfonyl)phenyl]-2-oxoethyl}tetrahydro-1(2H)-pyrazinecarboxylate; Ethyl 4-{2-[4-(methylsulphonyl)phenyl]-2-oxoethyl}piperazine-1-carboxylate

Database IDs

• CAS Number: 924869-22-7
• MDL Number: MFCD08689706
• PubChem SID: 162047618
• PubChem CID: 18526139

CALCULATED PROPERTIES

• Acid pKa: 16.560936
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.31171304
• LogD (pH = 7.4): 0.3127995
• Log P: 0.31281337
• Molar Refractivity: 90.5869 cm^3
• Polarizability: 35.694214 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%