4-methanesulfonyl-3-(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 22508
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: Nc1cc(c(cc1)S(=O)(=O)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1cc(N)ccc1S(=O)(=O)C
• InChI: InChI=1S/C12H19N3O2S/c1-14-5-7-15(8-6-14)11-9-10(13)3-4-12(11)18(2,16)17/h3-4,9H,5-8,13H2,1-2H3
• InChIKey: DOUDCOIBGXDQBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-3-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 4-methanesulfonyl-3-(4-methylpiperazin-1-yl)aniline
• Synonyms: 3-(1-Methylpiperazin-4-yl)-4-methylsulfonylaniline; 1-[5-Amino-2-(methylsulphonyl)phenyl]-4-methylpiperazine; 3-(4-Methylpiperazin-1-yl)-4-(methylsulphonyl)aniline

Database IDs

• MDL Number: MFCD09743725
• PubChem SID: 160985815
• PubChem CID: 26598123

CALCULATED PROPERTIES

• Acid pKa: 19.748777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.39405125
• LogD (pH = 7.4): -0.06648737
• Log P: -0.060208157
• Molar Refractivity: 75.2407 cm^3
• Polarizability: 28.601133 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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