4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]aniline

• ChemBase ID: 31586
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S(=O)(=O)(N1CCN(CC1)C)c1cc(N)ccc1C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1cc(N)ccc1C
• InChI: InChI=1S/C12H19N3O2S/c1-10-3-4-11(13)9-12(10)18(16,17)15-7-5-14(2)6-8-15/h3-4,9H,5-8,13H2,1-2H3
• InChIKey: FBWITAIJNUNJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(4-methylpiperazin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-methyl-3-(4-methylpiperazin-1-ylsulfonyl)aniline
• Synonyms: 4-Methyl-3-(4-methyl-piperazine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD09881068
• PubChem SID: 160994893
• PubChem CID: 17608937

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12813456
• LogD (pH = 7.4): 0.537676
• Log P: 0.55824375
• Molar Refractivity: 73.801 cm^3
• Polarizability: 28.521336 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false