N-(4-ACETYL-2-PROPOXYPHENYL)METHANESULFONAMIDE

/static/temp/default.svg Search structure
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 ULQLUOALCBEKAC-UHFFFAOYSA-N
Smiles CCCOc1cc(ccc1NS(=O)(=O)C)C(=O)C
InChI
InChI=1S/C12H17NO4S/c1-4-7-17-12-8-10(9(2)14)5-6-11(12)13-18(3,15)16/h5-6,8,13H,4,7H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17NO4S
Molecular Weight 271.33
AlogP 1.34
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 80.85
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 18.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 56.57-67.24

Cross References

Resources Reference
ChEMBL CHEMBL2263416
PubChem 71477045
CONTENTS