2-[4-(pyridine-3-sulfonyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117344
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: S(=O)(=O)(N1CCN(CC1)CCN)c1cnccc1
• Canonical SMILES: NCCN1CCN(CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C11H18N4O2S/c12-3-5-14-6-8-15(9-7-14)18(16,17)11-2-1-4-13-10-11/h1-2,4,10H,3,5-9,12H2
• InChIKey: RQCLDHMTYCJMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(pyridine-3-sulfonyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(pyridine-3-sulfonyl)piperazin-1-yl]ethanamine
• Synonyms: {2-[4-(Pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD11007763
• PubChem SID: 162102637
• PubChem CID: 43252219

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.123015
• LogD (pH = 7.4): -3.0800967
• Log P: -1.1409079
• Molar Refractivity: 69.8523 cm^3
• Polarizability: 28.099329 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.972

Product Information

• Purity: 95+%