General Information of the Compound
Compound ID
CP0270136
Compound Name
2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylbenzonitrile
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Structure
Formula
C16H12F3NO3S
Molecular Weight
355.337
Canonical SMILES
CC(O)(c1ccc(cc1)S(=O)(=O)c1ccccc1C#N)C(F)(F)F
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InChI
InChI=1S/C16H12F3NO3S/c1-15(21,16(17,18)19)12-6-8-13(9-7-12)24(22,23)14-5-3-2-4-11(14)10-20/h2-9,21H,1H3
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InChIKey
XLFIQXCYNNMIIY-UHFFFAOYSA-N
Physicochemical Property
logP
3.16088
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
78.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 52941278
ChEMBL ID
CHEMBL1290274
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 = 315 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 50 nM