2-(ethanesulfonyl)-5-(4-methylpiperazin-1-yl)aniline

• ChemBase ID: 49050
• Molecular Formular: C13H21N3O2S
• Molecular Mass: 283.38974
• Monoisotopic Mass: 283.13544793
• SMILES: S(=O)(=O)(c1c(cc(N2CCN(CC2)C)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCN(CC1)C
• InChI: InChI=1S/C13H21N3O2S/c1-3-19(17,18)13-5-4-11(10-12(13)14)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9,14H2,1-2H3
• InChIKey: NWGXVHXYHXKWFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)-5-(4-methylpiperazin-1-yl)aniline
• IUPAC Traditional name: 2-(ethanesulfonyl)-5-(4-methylpiperazin-1-yl)aniline
• Synonyms: 2-(Ethylsulfonyl)-5-(4-methyl-1-piperazinyl)-aniline

Database IDs

• MDL Number: MFCD13562273
• PubChem SID: 162053813
• PubChem CID: 53408800

CALCULATED PROPERTIES

• Acid pKa: 17.782227
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.41137528
• LogD (pH = 7.4): 0.4158503
• Log P: 0.448789
• Molar Refractivity: 79.9063 cm^3
• Polarizability: 30.438803 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false