3-[(4-ethylpiperazin-1-yl)sulfonyl]aniline

• ChemBase ID: 251421
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S(=O)(=O)(N1CCN(CC1)CC)c1cc(N)ccc1
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C12H19N3O2S/c1-2-14-6-8-15(9-7-14)18(16,17)12-5-3-4-11(13)10-12/h3-5,10H,2,6-9,13H2,1H3
• InChIKey: WRSXVRQLSKYZMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethylpiperazin-1-yl)sulfonyl]aniline
• IUPAC Traditional name: 3-(4-ethylpiperazin-1-ylsulfonyl)aniline
• Synonyms: 3-[(4-ethylpiperazin-1-yl)sulfonyl]aniline

Database IDs

• MDL Number: MFCD04035372
• PubChem SID: 164307331
• PubChem CID: 4713666

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4639972
• LogD (pH = 7.4): 0.3682409
• Log P: 0.40163028
• Molar Refractivity: 73.5084 cm^3
• Polarizability: 28.596216 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.646

Product Information

• Purity: 95%