1-(4-methanesulfonylphenyl)-3-methylpiperazine

• ChemBase ID: 22104
• Molecular Formular: C12H18N2O2S
• Molecular Mass: 254.34852
• Monoisotopic Mass: 254.10889883
• SMILES: c1c(ccc(c1)N1CC(NCC1)C)S(=O)(=O)C
• Canonical SMILES: CC1NCCN(C1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C12H18N2O2S/c1-10-9-14(8-7-13-10)11-3-5-12(6-4-11)17(2,15)16/h3-6,10,13H,7-9H2,1-2H3
• InChIKey: QLQXMRUTQDUJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methanesulfonylphenyl)-3-methylpiperazine
• IUPAC Traditional name: 1-(4-methanesulfonylphenyl)-3-methylpiperazine
• Synonyms: 1-[4-(Methylsulphonyl)phenyl]-3-methylpiperazine; 1-[4-(Methylsulfonyl)phenyl]-3-methylpiperazine

Database IDs

• MDL Number: MFCD08692477
• PubChem SID: 160985411
• PubChem CID: 44119759

CALCULATED PROPERTIES

• Acid pKa: 19.757675
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1265159
• LogD (pH = 7.4): -0.5304269
• Log P: 0.8022449
• Molar Refractivity: 69.6644 cm^3
• Polarizability: 27.450727 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104°C

Safety Information

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