(E)-METHYL 2-(2-((1-(4-CHLORO-2-FLUORO-5-(METHYLSULFONAMIDO)PHENYL)-3-METHYL-5-OXO-1H-1,2,4-TRIAZOL-4(5H)-YL)METHYL)PHENYL)-2-(METHOXYIMINO)ACETATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SDZXBNLFPJEQJW-NCELDCMTSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CN2C(=NN(C2=O)c3cc(NS(=O)(=O)C)c(Cl)cc3F)C
InChI
InChI=1S/C21H21ClFN5O6S/c1-12-24-28(18-10-17(26-35(4,31)32)15(22)9-16(18)23)21(30)27(12)11-13-7-5-6-8-14(13)19(25-34-3)20(29)33-2/h5-10,26H,11H2,1-4H3/b25-19+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H21ClFN5O6S
Molecular Weight 525.94
AlogP 2.41
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 138.35
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2271759
PubChem 76326958
CONTENTS