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

• ChemBase ID: 239102
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: S(=O)(=O)(c1cc(c(N2CCN(CC2)CC)cc1)N)N1CCCCC1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1N)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C17H28N4O2S/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
• InChIKey: WAPFPPMFOAIGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-5-(piperidine-1-sulfonyl)aniline
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-5-(piperidine-1-sulfonyl)aniline
• Synonyms: 2-(4-Ethyl-piperazin-1-yl)-5-(piperidine-1-sulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD06364485
• PubChem SID: 164295012
• PubChem CID: 4868345

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): 2.44

Product Information

• Purity: 95%