N-[(1Z)-2,2,2-trifluoro-1-(4-formylpiperazin-1-yl)ethylidene]benzenesulfonamide

• ChemBase ID: 275471
• Molecular Formular: C13H14F3N3O3S
• Molecular Mass: 349.3287696
• Monoisotopic Mass: 349.07079698
• SMILES: N(=C(\C(F)(F)F)/N1CCN(C=O)CC1)/S(=O)(=O)c1ccccc1
• Canonical SMILES: O=CN1CCN(CC1)/C(=N\S(=O)(=O)c1ccccc1)/C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O3S/c14-13(15,16)12(19-8-6-18(10-20)7-9-19)17-23(21,22)11-4-2-1-3-5-11/h1-5,10H,6-9H2/b17-12-
• InChIKey: REAUHGBYHPCIEY-ATVHPVEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1Z)-2,2,2-trifluoro-1-(4-formylpiperazin-1-yl)ethylidene]benzenesulfonamide
• IUPAC Traditional name: N-[(1Z)-2,2,2-trifluoro-1-(4-formylpiperazin-1-yl)ethylidene]benzenesulfonamide
• Synonyms: N-[2,2,2-trifluoro-1-(4-formylpiperazin-1-yl)ethylidene]benzenesulfonamide

Database IDs

• MDL Number: MFCD18917366
• PubChem SID: 164331381
• PubChem CID: 54593696

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8828384
• LogD (pH = 7.4): 0.882839
• Log P: 0.8828391
• Molar Refractivity: 76.6713 cm^3
• Polarizability: 29.229214 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.871

Product Information

• Purity: 95%