General Information of the Compound
Compound ID
CP0265634
Compound Name
N-[(2,4-dichlorophenyl)methyl]-4-[4-(methylsulfamoyl)phenoxy]piperidine-1-carboxamide
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Structure
Formula
C20H23Cl2N3O4S
Molecular Weight
472.394
Canonical SMILES
CNS(=O)(=O)c1ccc(OC2CCN(CC2)C(=O)NCc2ccc(Cl)cc2Cl)cc1
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InChI
InChI=1S/C20H23Cl2N3O4S/c1-23-30(27,28)18-6-4-16(5-7-18)29-17-8-10-25(11-9-17)20(26)24-13-14-2-3-15(21)12-19(14)22/h2-7,12,17,23H,8-11,13H2,1H3,(H,24,26)
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InChIKey
QJEFYFDXCLXWGY-UHFFFAOYSA-N
Physicochemical Property
logP
3.6545
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
87.74
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 46225206
ChEMBL ID
CHEMBL589138
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: PT01103, Bifunctional epoxide hydrolase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
EC50 = 0.29 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.2 nM