4-[(4-ethylpiperazin-1-yl)sulfonyl]aniline

• ChemBase ID: 251420
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S(=O)(=O)(N1CCN(CC1)CC)c1ccc(N)cc1
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H19N3O2S/c1-2-14-7-9-15(10-8-14)18(16,17)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
• InChIKey: CEFNHAPURWWQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-ethylpiperazin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 4-(4-ethylpiperazin-1-ylsulfonyl)aniline
• Synonyms: 4-[(4-ethylpiperazin-1-yl)sulfonyl]aniline

Database IDs

• MDL Number: MFCD06659953
• PubChem SID: 164307330
• PubChem CID: 17480859

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4654946
• LogD (pH = 7.4): 0.368111
• Log P: 0.40163028
• Molar Refractivity: 73.5084 cm^3
• Polarizability: 28.595388 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%