3-BROMO-N-(4-CHLORO-2-METHYL-6-(1-(N-METHYLSULFAMIMIDOYL)PROPAN-2-YLCARBAMOYL)PHENYL)-1-(3-CHLOROPYRIDIN-2-YL)-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 FGINOQHLEYIXDG-UHFFFAOYSA-N
Smiles CNS(=N)(=O)CC(C)NC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl
InChI
InChI=1S/C21H22BrCl2N7O3S/c1-11-7-13(23)8-14(20(32)28-12(2)10-35(25,34)26-3)18(11)29-21(33)16-9-17(22)30-31(16)19-15(24)5-4-6-27-19/h4-9,12H,10H2,1-3H3,(H,28,32)(H,29,33)(H2,25,26,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22BrCl2N7O3S
Molecular Weight 603.32
AlogP 4.23
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 150.24
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2288186
PubChem 76331095
CONTENTS