N-CYCLOHEXYL-2-(CYCLOHEXYLAMINO)-4,4-DIMETHYL-6-OXOCYCLOHEXENYLSULFONAMIDE

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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 RURPVSIQYBXHGY-UHFFFAOYSA-N
Smiles CC1(C)CC(=O)C(=C(C1)NC2CCCCC2)S(=O)(=O)NC3CCCCC3
InChI
InChI=1S/C20H34N2O3S/c1-20(2)13-17(21-15-9-5-3-6-10-15)19(18(23)14-20)26(24,25)22-16-11-7-4-8-12-16/h15-16,21-22H,3-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H34N2O3S
Molecular Weight 382.56
AlogP 3.18
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 83.65
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 26.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 61.5

Cross References

Resources Reference
ChEMBL CHEMBL2287003
PubChem 76334599
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