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

• ChemBase ID: 117279
• Molecular Formular: C7H17N3O2S
• Molecular Mass: 207.29378
• Monoisotopic Mass: 207.1041478
• SMILES: S(=O)(=O)(N1CCN(CC1)C)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C7H17N3O2S/c1-9-3-5-10(6-4-9)13(11,12)7-2-8/h2-8H2,1H3
• InChIKey: OGZWPWSXFHWGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylpiperazin-1-yl)sulfonyl]ethan-1-amine
• IUPAC Traditional name: 2-(4-methylpiperazin-1-ylsulfonyl)ethanamine
• Synonyms: 2-(4-Methyl-piperazine-1-sulfonyl)-ethylamine

Database IDs

• CAS Number: 36241-57-3
• MDL Number: MFCD09041906
• PubChem SID: 162102026
• PubChem CID: 22692376

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.387424
• LogD (pH = 7.4): -2.9970272
• Log P: -1.8855724
• Molar Refractivity: 51.984 cm^3
• Polarizability: 21.29424 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.393

Product Information

• Purity: 95+%