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

• ChemBase ID: 232807
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCN(CC2)CC)cc1)N
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1N)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N4O3S/c1-2-18-5-7-19(8-6-18)16-4-3-14(13-15(16)17)24(21,22)20-9-11-23-12-10-20/h3-4,13H,2,5-12,17H2,1H3
• InChIKey: KXPRSJOCTXPIPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-5-(morpholine-4-sulfonyl)aniline
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-5-(morpholine-4-sulfonyl)aniline
• Synonyms: 2-(4-ethylpiperazin-1-yl)-5-(morpholin-4-ylsulfonyl)aniline

Database IDs

• MDL Number: MFCD04627891
• PubChem SID: 164288717
• PubChem CID: 3778066

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9858587
• LogD (pH = 7.4): -0.25502306
• Log P: 0.2911737
• Molar Refractivity: 97.0115 cm^3
• Polarizability: 37.08492 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.561

Product Information

• Purity: 95%