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7-(4-((2,4-Difluorophenyl)sulfonyl)piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

7-(4-((2,4-Difluorophenyl)sulfonyl)piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
SpectraBase Compound ID CKA3Gawgc34
InChI InChI=1S/C22H20F3N3O5S/c1-2-26-12-15(22(30)31)21(29)14-10-16(24)19(11-18(14)26)27-5-7-28(8-6-27)34(32,33)20-4-3-13(23)9-17(20)25/h3-4,9-12H,2,5-8H2,1H3,(H,30,31)
InChIKey BOKVSUTVNBMHRI-UHFFFAOYSA-N
Mol Weight 495.47 g/mol
Molecular Formula C22H20F3N3O5S
Exact Mass 495.107576 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6DLG71PI0MJ
Name 7-(4-((2,4-Difluorophenyl)sulfonyl)piperazin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 495.107576414 u
Formula C22H20F3N3O5S
InChI InChI=1S/C22H20F3N3O5S/c1-2-26-12-15(22(30)31)21(29)14-10-16(24)19(11-18(14)26)27-5-7-28(8-6-27)34(32,33)20-4-3-13(23)9-17(20)25/h3-4,9-12H,2,5-8H2,1H3,(H,30,31)
InChIKey BOKVSUTVNBMHRI-UHFFFAOYSA-N
Molecular Weight 495.473 g/mol
SMILES C=1(S(N2CCN(C3=CC=4N(C=C(C(C4C=C3F)=O)C(=O)O)CC)CC2)(=O)=O)C(=CC(=CC1)F)F