2-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}ethan-1-amine

• ChemBase ID: 257463
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: S(=O)(=O)(N1CCN(c2ncccc2)CC1)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C11H18N4O2S/c12-4-10-18(16,17)15-8-6-14(7-9-15)11-3-1-2-5-13-11/h1-3,5H,4,6-10,12H2
• InChIKey: AAUBSEMQAYBKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(pyridin-2-yl)piperazin-1-yl]sulfonyl}ethan-1-amine
• IUPAC Traditional name: 2-[4-(pyridin-2-yl)piperazin-1-ylsulfonyl]ethanamine
• Synonyms: 2-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]ethanamine

Database IDs

• MDL Number: MFCD09811110
• PubChem SID: 164313373
• PubChem CID: 20121674

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1731267
• LogD (pH = 7.4): -1.7418684
• Log P: -0.6176671
• Molar Refractivity: 70.6391 cm^3
• Polarizability: 27.758474 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.399

Product Information

• Purity: 95%