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

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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 RBVVMSDGLVWZMA-UHFFFAOYSA-N
Smiles CCCCCCCCOc1cc(ccc1NS(=O)(=O)C)C(=O)C
InChI
InChI=1S/C17H27NO4S/c1-4-5-6-7-8-9-12-22-17-13-15(14(2)19)10-11-16(17)18-23(3,20)21/h10-11,13,18H,4-9,12H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H27NO4S
Molecular Weight 341.47
AlogP 3.62
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 11.0
Polar Surface Area 80.85
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 51.46-69.94

Cross References

Resources Reference
ChEMBL CHEMBL2263414
PubChem 71477046
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