General Information of the Compound
Compound ID
CP0076398
Compound Name
2-[4-(2-chloro-4-nitrophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol
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Structure
Formula
C15H11ClF3NO5S
Molecular Weight
409.769
Canonical SMILES
CC(O)(c1ccc(cc1)S(=O)(=O)c1ccc(cc1Cl)[N+]([O-])=O)C(F)(F)F
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InChI
InChI=1S/C15H11ClF3NO5S/c1-14(21,15(17,18)19)9-2-5-11(6-3-9)26(24,25)13-7-4-10(20(22)23)8-12(13)16/h2-8,21H,1H3
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InChIKey
OYMRQWMCPFIIRM-UHFFFAOYSA-N
Physicochemical Property
logP
3.8508
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
97.51
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 52941374
ChEMBL ID
CHEMBL1290611
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 = 105 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.2 nM