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Celecoxib, N-propyl-

View entire compound with spectra: 1 NMR

Celecoxib, N-propyl-
SpectraBase Compound ID BPYfd1RgX5L
InChI InChI=1S/C20H20F3N3O2S/c1-3-12-24-29(27,28)17-10-8-16(9-11-17)26-18(13-19(25-26)20(21,22)23)15-6-4-14(2)5-7-15/h4-11,13,24H,3,12H2,1-2H3
InChIKey COKVATLVLBVKOD-UHFFFAOYSA-N
Mol Weight 423.45 g/mol
Molecular Formula C20H20F3N3O2S
Exact Mass 423.122833 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4YW7kKL1j9E
Name Celecoxib, N-propyl-
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 423.122832557 u
Formula C20H20F3N3O2S
InChI InChI=1S/C20H20F3N3O2S/c1-3-12-24-29(27,28)17-10-8-16(9-11-17)26-18(13-19(25-26)20(21,22)23)15-6-4-14(2)5-7-15/h4-11,13,24H,3,12H2,1-2H3
InChIKey COKVATLVLBVKOD-UHFFFAOYSA-N
Molecular Weight 423.454 g/mol
SMILES C=1(C=C(C2=CC=C(C=C2)C)N(N1)C1=CC=C(C=C1)S(NCCC)(=O)=O)C(F)(F)F