4-methanesulfonylpiperazin-1-amine

• ChemBase ID: 240048
• Molecular Formular: C5H13N3O2S
• Molecular Mass: 179.24062
• Monoisotopic Mass: 179.07284767
• SMILES: S(=O)(=O)(N1CCN(CC1)N)C
• Canonical SMILES: NN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C5H13N3O2S/c1-11(9,10)8-4-2-7(6)3-5-8/h2-6H2,1H3
• InChIKey: RWRDTPMJNKGMLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylpiperazin-1-amine
• IUPAC Traditional name: 4-methanesulfonylpiperazin-1-amine
• Synonyms: 4-methanesulfonylpiperazin-1-amine

Database IDs

• MDL Number: MFCD11101066
• PubChem SID: 164295958
• PubChem CID: 20456937

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6606822
• LogD (pH = 7.4): -2.3060236
• Log P: -2.2989674
• Molar Refractivity: 43.0998 cm^3
• Polarizability: 17.44897 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.219

Product Information

• Purity: 95%