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4-methyl-N-{{p-[5-(2-thienyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl}sulfonyl}thio-1-piperidinecarboximidic acid, methyl ester

View entire compound with spectra: 3 NMR, and 1 FTIR

4-methyl-N-{{p-[5-(2-thienyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl}sulfonyl}thio-1-piperidinecarboximidic acid, methyl ester
SpectraBase Compound ID iiPurJrguN
InChI InChI=1S/C22H23F3N4O2S3/c1-15-9-11-28(12-10-15)21(32-2)27-34(30,31)17-7-5-16(6-8-17)29-18(19-4-3-13-33-19)14-20(26-29)22(23,24)25/h3-8,13-15H,9-12H2,1-2H3/b27-21-
InChIKey OBZQOXWJMLXRQS-MEFGMAGPSA-N
Mol Weight 528.63 g/mol
Molecular Formula C22H23F3N4O2S3
Exact Mass 528.093524 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BXg9sXKDLgB
Name 4-Methyl-N-{{p-[5-(2-thienyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl}sulfonyl}thio-1-piperidinecarboximidic acid, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 528.093524006 u
Formula C22H23F3N4O2S3
InChI InChI=1S/C22H23F3N4O2S3/c1-15-9-11-28(12-10-15)21(32-2)27-34(30,31)17-7-5-16(6-8-17)29-18(19-4-3-13-33-19)14-20(26-29)22(23,24)25/h3-8,13-15H,9-12H2,1-2H3/b27-21-
InChIKey OBZQOXWJMLXRQS-MEFGMAGPSA-N
Molecular Weight 528.627 g/mol
SMILES C(F)(F)(F)C1=NN(C(=C1)C1=CC=CS1)C1=CC=C(S(\N=C\(N2CCC(CC2)C)SC)(=O)=O)C=C1