(5-(4-CHLORO-2-METHYL-6-(METHYLCARBAMOYL)PHENYLCARBAMOYL)-1-(3-CHLOROPYRIDIN-2-YL)-1H-PYRAZOL-3-YL)METHYL 4-METHYLBENZENESULFONATE

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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 VBUVGPWRBOBWBM-UHFFFAOYSA-N
Smiles CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(COS(=O)(=O)c3ccc(C)cc3)nn2c4ncccc4Cl
InChI
InChI=1S/C26H23Cl2N5O5S/c1-15-6-8-19(9-7-15)39(36,37)38-14-18-13-22(33(32-18)24-21(28)5-4-10-30-24)26(35)31-23-16(2)11-17(27)12-20(23)25(34)29-3/h4-13H,14H2,1-3H3,(H,29,34)(H,31,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23Cl2N5O5S
Molecular Weight 588.46
AlogP 5.2
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 140.66
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2229927
PubChem 50905209
CONTENTS