2-(4-ethylpiperazin-1-yl)-5-(piperidine-1-sulfonyl)aniline dihydrochloride

• ChemBase ID: 255206
• Molecular Formular: C17H30Cl2N4O2S
• Molecular Mass: 425.4167
• Monoisotopic Mass: 424.14665258
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(CC2)CC)cc1)N)N1CCCCC1.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1N)S(=O)(=O)N1CCCCC1.Cl.Cl
• InChI: InChI=1S/C17H28N4O2S.2ClH/c1-2-19-10-12-20(13-11-19)17-7-6-15(14-16(17)18)24(22,23)21-8-4-3-5-9-21;;/h6-7,14H,2-5,8-13,18H2,1H3;2*1H
• InChIKey: JJDDJVSYYBOYCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971483
• PubChem SID: 164311116
• PubChem CID: 43810552

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.917285
• LogD (pH = 7.4): 0.813623
• Log P: 1.3600403
• Molar Refractivity: 100.079 cm^3
• Polarizability: 38.21022 Å^3
• Polar Surface Area: 69.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%