2-(4-methylpiperazin-1-yl)-5-(piperidine-1-sulfonyl)aniline hydrochloride

• ChemBase ID: 233708
• Molecular Formular: C16H27ClN4O2S
• Molecular Mass: 374.92918
• Monoisotopic Mass: 374.1543248
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(CC2)C)cc1)N)N1CCCCC1.Cl
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1N)S(=O)(=O)N1CCCCC1.Cl
• InChI: InChI=1S/C16H26N4O2S.ClH/c1-18-9-11-19(12-10-18)16-6-5-14(13-15(16)17)23(21,22)20-7-3-2-4-8-20;/h5-6,13H,2-4,7-12,17H2,1H3;1H
• InChIKey: SOQABOFFUBBJFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-5-(piperidine-1-sulfonyl)aniline hydrochloride
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-5-(piperidine-1-sulfonyl)aniline hydrochloride
• Synonyms: 2-(4-methylpiperazin-1-yl)-5-(piperidin-1-ylsulfonyl)aniline hydrochloride

Database IDs

• MDL Number: MFCD07285553
• PubChem SID: 164289618
• PubChem CID: 16242711

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0285829
• LogD (pH = 7.4): 0.62520856
• Log P: 1.0032324
• Molar Refractivity: 95.3304 cm^3
• Polarizability: 36.371758 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.279

Product Information

• Purity: 95%
• Salt Data: HCl