3-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}propan-1-amine

• ChemBase ID: 117377
• Molecular Formular: C11H19N5O2S
• Molecular Mass: 285.36586
• Monoisotopic Mass: 285.12594587
• SMILES: S(=O)(=O)(N1CCN(c2ncccn2)CC1)CCCN
• Canonical SMILES: NCCCS(=O)(=O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C11H19N5O2S/c12-3-1-10-19(17,18)16-8-6-15(7-9-16)11-13-4-2-5-14-11/h2,4-5H,1,3,6-10,12H2
• InChIKey: RGDXJPUASQJKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyrimidin-2-yl)piperazin-1-yl]sulfonyl}propan-1-amine
• IUPAC Traditional name: 3-[4-(pyrimidin-2-yl)piperazin-1-ylsulfonyl]propan-1-amine
• Synonyms: {3-[(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl]propyl}amine

Database IDs

• MDL Number: MFCD16214072
• PubChem SID: 162102639
• PubChem CID: 33679430

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.1898184
• LogD (pH = 7.4): -3.4629471
• Log P: -1.1792167
• Molar Refractivity: 73.9582 cm^3
• Polarizability: 28.734125 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.306

Product Information

• Purity: 95+%