2-[4-(ethanesulfonyl)piperazin-1-yl]ethan-1-amine

• ChemBase ID: 117732
• Molecular Formular: C8H19N3O2S
• Molecular Mass: 221.32036
• Monoisotopic Mass: 221.11979786
• SMILES: S(=O)(=O)(N1CCN(CC1)CCN)CC
• Canonical SMILES: NCCN1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C8H19N3O2S/c1-2-14(12,13)11-7-5-10(4-3-9)6-8-11/h2-9H2,1H3
• InChIKey: YFMQXMSYZYQDFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethanesulfonyl)piperazin-1-yl]ethan-1-amine
• IUPAC Traditional name: 2-[4-(ethanesulfonyl)piperazin-1-yl]ethanamine
• Synonyms: {2-[4-(ethylsulfonyl)piperazin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD10015997
• PubChem SID: 162102523
• PubChem CID: 28705822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.51969
• LogD (pH = 7.4): -3.4682074
• Log P: -1.5287645
• Molar Refractivity: 56.7326 cm^3
• Polarizability: 23.12652 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.88

Product Information

• Purity: 95+%