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Celecoxib, N-(N-pentyl)-

View entire compound with spectra: 1 NMR

Celecoxib, N-(N-pentyl)-
SpectraBase Compound ID CPfl39hZUpW
InChI InChI=1S/C22H24F3N3O2S/c1-3-4-5-14-26-31(29,30)19-12-10-18(11-13-19)28-20(15-21(27-28)22(23,24)25)17-8-6-16(2)7-9-17/h6-13,15,26H,3-5,14H2,1-2H3
InChIKey GNHCKSAGQAHZMT-UHFFFAOYSA-N
Mol Weight 451.51 g/mol
Molecular Formula C22H24F3N3O2S
Exact Mass 451.154133 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I005CYyNb9v
Name Celecoxib, N-(N-pentyl)-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 451.154132686 u
Formula C22H24F3N3O2S
InChI InChI=1S/C22H24F3N3O2S/c1-3-4-5-14-26-31(29,30)19-12-10-18(11-13-19)28-20(15-21(27-28)22(23,24)25)17-8-6-16(2)7-9-17/h6-13,15,26H,3-5,14H2,1-2H3
InChIKey GNHCKSAGQAHZMT-UHFFFAOYSA-N
Molecular Weight 451.508 g/mol
SMILES C=1(C=C(C2=CC=C(C=C2)C)N(N1)C1=CC=C(C=C1)S(NCCCCC)(=O)=O)C(F)(F)F