N5-BENZYL-N4-BUTYL-3-((4-CHLOROPHENYLSULFONYL)METHYL)ISOXAZOLE-4,5-DICARBOXAMIDE

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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 LYSVUBQALCIXFJ-UHFFFAOYSA-N
Smiles CCCCNC(=O)c1c(CS(=O)(=O)c2ccc(Cl)cc2)noc1C(=O)NCc3ccccc3
InChI
InChI=1S/C23H24ClN3O5S/c1-2-3-13-25-22(28)20-19(15-33(30,31)18-11-9-17(24)10-12-18)27-32-21(20)23(29)26-14-16-7-5-4-6-8-16/h4-12H,2-3,13-15H2,1H3,(H,25,28)(H,26,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H24ClN3O5S
Molecular Weight 489.97
AlogP 3.89
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 126.75
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 33.0

Cross References

Resources Reference
ChEMBL CHEMBL2229745
PubChem 44245981
CONTENTS