2-(3,4-DIMETHYL-5,5-DIOXIDOPYRAZOLO[4,3-C][1,2]BENZOTHIAZIN-2(4H)-YL)-N-(2-METHOXYPHENYL)ACETAMIDE

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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 PERHEMXRXKMITI-UHFFFAOYSA-N
Smiles COc1ccccc1NC(=O)Cn2nc3c4ccccc4S(=O)(=O)N(C)c3c2C
InChI
InChI=1S/C20H20N4O4S/c1-13-20-19(14-8-4-7-11-17(14)29(26,27)23(20)2)22-24(13)12-18(25)21-15-9-5-6-10-16(15)28-3/h4-11H,12H2,1-3H3,(H,21,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H20N4O4S
Molecular Weight 412.46
AlogP 2.06
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 101.91
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2282209
PubChem 76334402
CONTENTS