3-BROMO-1-(3-CHLOROPYRIDIN-2-YL)-N-(4-CYANO-2-METHYL-6-(2-METHYL-1-(S-METHYL-N-NITROSULFONIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-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 UNGDYIIVZRMKMA-UHFFFAOYSA-N
Smiles Cc1cc(cc(C(=O)NC(C)(C)CS(=O)(=N[N+](=O)[O-])C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl)C#N
InChI
InChI=1S/C23H22BrClN8O5S/c1-13-8-14(11-26)9-15(21(34)29-23(2,3)12-39(4,38)31-33(36)37)19(13)28-22(35)17-10-18(24)30-32(17)20-16(25)6-5-7-27-20/h5-10H,12H2,1-4H3,(H,28,35)(H,29,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22BrClN8O5S
Molecular Weight 637.89
AlogP 6.47
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 196.33
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2288189
PubChem 76316516
CONTENTS