N-(4-CHLORO-2-METHYL-6-(2-METHYL-1-(S-METHYLSULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-3-(2,2,2-TRIFLUOROETHOXY)-1H-PYRAZOLE-5-CARBOXAMIDE

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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 SMLISCSLTOAOSJ-UHFFFAOYSA-N
Smiles Cc1cc(Cl)cc(C(=O)NC(C)(C)CS(=N)(=O)C)c1NC(=O)c2cc(OCC(F)(F)F)nn2c3ncccc3Cl
InChI
InChI=1S/C24H25Cl2F3N6O4S/c1-13-8-14(25)9-15(21(36)33-23(2,3)12-40(4,30)38)19(13)32-22(37)17-10-18(39-11-24(27,28)29)34-35(17)20-16(26)6-5-7-31-20/h5-10,30H,11-12H2,1-4H3,(H,32,37)(H,33,36)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H25Cl2F3N6O4S
Molecular Weight 621.46
AlogP 5.6
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 147.44
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2285699
PubChem 59743171
SureChEMBL SCHEMBL12870091
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