2-[(4-phenylpiperazin-1-yl)sulfonyl]ethan-1-amine

• ChemBase ID: 115737
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: S(=O)(=O)(N1CCN(CC1)c1ccccc1)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C12H19N3O2S/c13-6-11-18(16,17)15-9-7-14(8-10-15)12-4-2-1-3-5-12/h1-5H,6-11,13H2
• InChIKey: OSGUGEUXXUDSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-phenylpiperazin-1-yl)sulfonyl]ethan-1-amine
• IUPAC Traditional name: 2-(4-phenylpiperazin-1-ylsulfonyl)ethanamine
• Synonyms: {2-[(4-Phenylpiperazin-1-yl)sulfonyl]ethyl}amine

Database IDs

• MDL Number: MFCD09743147
• PubChem SID: 162100792
• PubChem CID: 20116654

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6836853
• LogD (pH = 7.4): -1.0767827
• Log P: 0.005547812
• Molar Refractivity: 72.4825 cm^3
• Polarizability: 28.633865 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.739

Product Information

• Purity: 95+%