General Information of the Compound
Compound ID
CP0343527
Compound Name
[3-chloro-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylphenyl]urea
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Structure
Formula
C16H14ClF3N2O4S
Molecular Weight
422.812
Canonical SMILES
CC(O)(c1ccc(cc1)S(=O)(=O)c1ccc(NC(N)=O)cc1Cl)C(F)(F)F
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InChI
InChI=1S/C16H14ClF3N2O4S/c1-15(24,16(18,19)20)9-2-5-11(6-3-9)27(25,26)13-7-4-10(8-12(13)17)22-14(21)23/h2-8,24H,1H3,(H3,21,22,23)
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InChIKey
JWLOBTLWJDYOEK-UHFFFAOYSA-N
Physicochemical Property
logP
3.4332
Rotatable Bonds
4
Heavy Atom Count
27
Polar Areas
109.49
Hydrogen Bond Donor Count
3
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: 52945102
ChEMBL ID
CHEMBL1289177
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 300 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 86 nM