5-(4-benzylpiperazin-1-yl)-2-methanesulfonylaniline

• ChemBase ID: 49023
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: S(=O)(=O)(c1c(cc(N2CCN(Cc3ccccc3)CC2)cc1)N)C
• Canonical SMILES: Nc1cc(ccc1S(=O)(=O)C)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C18H23N3O2S/c1-24(22,23)18-8-7-16(13-17(18)19)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14,19H2,1H3
• InChIKey: USIARHPXELEBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzylpiperazin-1-yl)-2-methanesulfonylaniline
• IUPAC Traditional name: 5-(4-benzylpiperazin-1-yl)-2-methanesulfonylaniline
• Synonyms: 5-(4-Benzyl-1-piperazinyl)-2-(methylsulfonyl)-phenylamine

Database IDs

• MDL Number: MFCD13562246
• PubChem SID: 162053786
• PubChem CID: 53410176

CALCULATED PROPERTIES

• Acid pKa: 17.803493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5600985
• LogD (pH = 7.4): 1.6043389
• Log P: 1.6642649
• Molar Refractivity: 99.8533 cm^3
• Polarizability: 38.182343 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false