2-[(4-methylpiperazin-1-yl)sulfonyl]aniline

• ChemBase ID: 14621
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: c1(S(=O)(=O)N2CCN(CC2)C)c(cccc1)N
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1ccccc1N
• InChI: InChI=1S/C11H17N3O2S/c1-13-6-8-14(9-7-13)17(15,16)11-5-3-2-4-10(11)12/h2-5H,6-9,12H2,1H3
• InChIKey: WAOGTUXWDPGYDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperazin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 2-(4-methylpiperazin-1-ylsulfonyl)aniline
• Synonyms: 2-(4-Methyl-piperazine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD04035361
• PubChem SID: 160977928
• PubChem CID: 1132815

CALCULATED PROPERTIES

• Acid pKa: 17.657413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.603225
• LogD (pH = 7.4): 0.026356414
• Log P: 0.044822343
• Molar Refractivity: 68.7598 cm^3
• Polarizability: 26.761143 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