General Information of the Compound
Compound ID
CP0086014
Compound Name
(2-methoxyphenyl) N-anilino-N-(4-methoxyphenyl)sulfonylcarbamate
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Structure
Formula
C21H20N2O6S
Molecular Weight
428.466
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)N(Nc1ccccc1)C(=O)Oc1ccccc1OC
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InChI
InChI=1S/C21H20N2O6S/c1-27-17-12-14-18(15-13-17)30(25,26)23(22-16-8-4-3-5-9-16)21(24)29-20-11-7-6-10-19(20)28-2/h3-15,22H,1-2H3
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InChIKey
ZQUXMBZWIDYSOY-UHFFFAOYSA-N
Physicochemical Property
logP
3.9206
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
94.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 127041850
ChEMBL ID
CHEMBL3747171
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: PT05838, Prostaglandin E synthase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 690 nM
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