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

• ChemBase ID: 118503
• Molecular Formular: C9H19N3O2S
• Molecular Mass: 233.33106
• Monoisotopic Mass: 233.11979786
• SMILES: S(=O)(=O)(N1CCN(CC1)CCN)C1CC1
• Canonical SMILES: NCCN1CCN(CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C9H19N3O2S/c10-3-4-11-5-7-12(8-6-11)15(13,14)9-1-2-9/h9H,1-8,10H2
• InChIKey: MESYZSKDKPJSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653431
• PubChem SID: 162099215
• PubChem CID: 45496791

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.2565064
• LogD (pH = 7.4): -3.2071967
• Log P: -1.2678187
• Molar Refractivity: 59.319 cm^3
• Polarizability: 24.242476 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.74

Product Information

• Purity: 95+%