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Benzoic acid, 2-[[[[[4-(4-cyanophenoxy)-6-methyl-2-pyrimidinyl]amino]carbonyl]amino]sulfonyl]-, methyl ester

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Benzoic acid, 2-[[[[[4-(4-cyanophenoxy)-6-methyl-2-pyrimidinyl]amino]carbonyl]amino]sulfonyl]-, methyl ester
SpectraBase Compound ID D0ccsxP91DG
InChI InChI=1S/C21H17N5O6S/c1-13-11-18(32-15-9-7-14(12-22)8-10-15)24-20(23-13)25-21(28)26-33(29,30)17-6-4-3-5-16(17)19(27)31-2/h3-11H,1-2H3,(H2,23,24,25,26,28)
InChIKey PBESHBAMYRODEI-UHFFFAOYSA-N
Mol Weight 467.46 g/mol
Molecular Formula C21H17N5O6S
Exact Mass 467.089954 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Da0HUALmMan
Name Benzoic acid, 2-[[[[[4-(4-cyanophenoxy)-6-methyl-2-pyrimidinyl]amino]carbonyl]amino]sulfonyl]-, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 467.089954455 u
Formula C21H17N5O6S
InChI InChI=1S/C21H17N5O6S/c1-13-11-18(32-15-9-7-14(12-22)8-10-15)24-20(23-13)25-21(28)26-33(29,30)17-6-4-3-5-16(17)19(27)31-2/h3-11H,1-2H3,(H2,23,24,25,26,28)
InChIKey PBESHBAMYRODEI-UHFFFAOYSA-N
Molecular Weight 467.456 g/mol
SMILES N(C=1N=C(C=C(N1)OC1=CC=C(C=C1)C#N)C)C(NS(C1=CC=CC=C1C(OC)=O)(=O)=O)=O