2-methanesulfonyl-5-(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 22129
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: c1(ccc(cc1N)N1CCN(CC1)C)S(=O)(=O)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(c(c1)N)S(=O)(=O)C
• InChI: InChI=1S/C12H19N3O2S/c1-14-5-7-15(8-6-14)10-3-4-12(11(13)9-10)18(2,16)17/h3-4,9H,5-8,13H2,1-2H3
• InChIKey: PBZZYGNLAYOKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-5-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 2-methanesulfonyl-5-(4-methylpiperazin-1-yl)aniline
• Synonyms: 5-(1-Methylpiperazin-4-yl)-2-methylsulfonylaniline

Database IDs

• MDL Number: MFCD09027723
• PubChem SID: 160985436
• PubChem CID: 26597517

CALCULATED PROPERTIES

• Acid pKa: 17.803495
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9213531
• LogD (pH = 7.4): -0.09323025
• Log P: -0.060208157
• Molar Refractivity: 75.2407 cm^3
• Polarizability: 28.601086 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false