General Information of the Compound
Compound ID
CP0518007
Compound Name
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-yloxy)benzenesulfonamide
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Structure
Formula
C24H34N2O5S2
Molecular Weight
494.679
Canonical SMILES
CCc1ccc(cc1)N(CC(C)C)S(=O)(=O)c1ccc(OC2CCOCC2)c(c1)S(C)(=N)=O
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InChI
InChI=1S/C24H34N2O5S2/c1-5-19-6-8-20(9-7-19)26(17-18(2)3)33(28,29)22-10-11-23(24(16-22)32(4,25)27)31-21-12-14-30-15-13-21/h6-11,16,18,21,25H,5,12-15,17H2,1-4H3
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InChIKey
YOGVHVYCSSTWGE-UHFFFAOYSA-N
Physicochemical Property
logP
4.69357
Rotatable Bonds
9
Heavy Atom Count
33
Polar Areas
96.76
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 121414174
ChEMBL ID
CHEMBL4228045
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000789 HG5LN Homo sapiens (Human)  1
1
IC50 = 1100 nM
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