N-TERT-BUTYL-2-CHLORO-N'-(4-(METHYLSULFONYL)BENZOYL)BENZOHYDRAZIDE

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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 WMMVFXUSYMACFO-UHFFFAOYSA-N
Smiles CC(C)(C)N(NC(=O)c1ccc(cc1)S(=O)(=O)C)C(=O)c2ccccc2Cl
InChI
InChI=1S/C19H21ClN2O4S/c1-19(2,3)22(18(24)15-7-5-6-8-16(15)20)21-17(23)13-9-11-14(12-10-13)27(4,25)26/h5-12H,1-4H3,(H,21,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21ClN2O4S
Molecular Weight 408.9
AlogP 3.2
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 91.93
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Spodoptera frugiperda
- 2884.03 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2287463
PubChem 76334632
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