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

• ChemBase ID: 49051
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: S(=O)(=O)(c1c(cc(N2CCN(Cc3ccccc3)CC2)cc1)N)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(cc1N)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H25N3O2S/c1-2-25(23,24)19-9-8-17(14-18(19)20)22-12-10-21(11-13-22)15-16-6-4-3-5-7-16/h3-9,14H,2,10-13,15,20H2,1H3
• InChIKey: VSFZZCFEGIKUHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzylpiperazin-1-yl)-2-(ethanesulfonyl)aniline
• IUPAC Traditional name: 5-(4-benzylpiperazin-1-yl)-2-(ethanesulfonyl)aniline
• Synonyms: 5-(4-Benzyl-1-piperazinyl)-2-(ethylsulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD13562274
• PubChem SID: 162053814
• PubChem CID: 53410175

CALCULATED PROPERTIES

• Acid pKa: 17.782225
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0700796
• LogD (pH = 7.4): 2.1134741
• Log P: 2.1732621
• Molar Refractivity: 104.5189 cm^3
• Polarizability: 40.024475 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false