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

• ChemBase ID: 117733
• Molecular Formular: C9H21N3O2S
• Molecular Mass: 235.34694
• Monoisotopic Mass: 235.13544793
• SMILES: S(=O)(=O)(N1CCN(CC1)CCN)C(C)C
• Canonical SMILES: NCCN1CCN(CC1)S(=O)(=O)C(C)C
• InChI: InChI=1S/C9H21N3O2S/c1-9(2)15(13,14)12-7-5-11(4-3-10)6-8-12/h9H,3-8,10H2,1-2H3
• InChIKey: HTNRLEHTEKSUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12798991
• PubChem SID: 162091105
• PubChem CID: 45496692

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.948688
• LogD (pH = 7.4): -2.8993783
• Log P: -0.9600002
• Molar Refractivity: 61.2752 cm^3
• Polarizability: 24.960646 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -1.246

Product Information

• Purity: 95+%