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

• ChemBase ID: 277691
• Molecular Formular: C12H14F3N3O2S
• Molecular Mass: 321.3186696
• Monoisotopic Mass: 321.07588236
• SMILES: N(=C(\C(F)(F)F)/N1CCNCC1)/S(=O)(=O)c1ccccc1
• Canonical SMILES: FC(/C(=N/S(=O)(=O)c1ccccc1)/N1CCNCC1)(F)F
• InChI: InChI=1S/C12H14F3N3O2S/c13-12(14,15)11(18-8-6-16-7-9-18)17-21(19,20)10-4-2-1-3-5-10/h1-5,16H,6-9H2/b17-11-
• InChIKey: NYQUZGWKHVEIJP-BOPFTXTBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686496
• PubChem SID: 164333601
• PubChem CID: 54594712

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5580832
• LogD (pH = 7.4): 0.074299365
• Log P: 1.3215955
• Molar Refractivity: 71.5959 cm^3
• Polarizability: 27.591043 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.501

Product Information

• Purity: 95%