General Information of the Compound
Compound ID
CP0409241
Compound Name
N-(benzenesulfonyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
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Structure
Formula
C21H27NO4S
Molecular Weight
389.517
Canonical SMILES
Cc1ccc(C)c(OCCCC(C)(C)C(=O)NS(=O)(=O)c2ccccc2)c1
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InChI
InChI=1S/C21H27NO4S/c1-16-11-12-17(2)19(15-16)26-14-8-13-21(3,4)20(23)22-27(24,25)18-9-6-5-7-10-18/h5-7,9-12,15H,8,13-14H2,1-4H3,(H,22,23)
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InChIKey
HUSNVMXZVOLEMR-UHFFFAOYSA-N
Physicochemical Property
logP
3.99374
Rotatable Bonds
8
Heavy Atom Count
27
Polar Areas
72.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
27

"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: 127030271
ChEMBL ID
CHEMBL3781901
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: PT00910, Peroxisome proliferator-activated receptor alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000050 HEK293-A Homo sapiens (Human)  1
1
IC50 = 8800 nM
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