2-(4-methanesulfonylpiperazin-1-yl)aniline

• ChemBase ID: 121719
• Molecular Formular: C11H17N3O2S
• Molecular Mass: 255.33658
• Monoisotopic Mass: 255.1041478
• SMILES: S(=O)(=O)(N1CCN(c2c(N)cccc2)CC1)C
• Canonical SMILES: Nc1ccccc1N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H17N3O2S/c1-17(15,16)14-8-6-13(7-9-14)11-5-3-2-4-10(11)12/h2-5H,6-9,12H2,1H3
• InChIKey: BWTBCZJEEYEADG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methanesulfonylpiperazin-1-yl)aniline
• IUPAC Traditional name: 2-(4-methanesulfonylpiperazin-1-yl)aniline
• Synonyms: 2-(4-(methylsulfonyl)piperazin-1-yl)aniline

Database IDs

• PubChem SID: 162216072
• PubChem CID: 952030

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.18978782
• LogD (pH = 7.4): -0.17872643
• Log P: -0.17858355
• Molar Refractivity: 69.1093 cm^3
• Polarizability: 26.421118 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true