3-[(4-methanesulfonylpiperazin-1-yl)methyl]aniline

• ChemBase ID: 289956
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: Nc1cccc(CN2CCN(S(=O)(=O)C)CC2)c1
• Canonical SMILES: Nc1cccc(c1)CN1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C12H19N3O2S/c1-18(16,17)15-7-5-14(6-8-15)10-11-3-2-4-12(13)9-11/h2-4,9H,5-8,10,13H2,1H3
• InChIKey: LZIYUGFBSGFVIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methanesulfonylpiperazin-1-yl)methyl]aniline
• IUPAC Traditional name: 3-[(4-methanesulfonylpiperazin-1-yl)methyl]aniline
• Synonyms: 3-((4-(Methylsulfonyl)piperazin-1-yl)methyl)aniline

Database IDs

• CAS Number: 925920-75-8
• PubChem SID: 180675487
• PubChem CID: 53302353

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4201295
• LogD (pH = 7.4): -0.40090352
• Log P: -0.34523064
• Molar Refractivity: 73.2234 cm^3
• Polarizability: 28.630924 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%