General Information of the Compound
Compound ID
CP0311738
Compound Name
1-(4-tert-butylphenyl)sulfonyl-2-chlorobenzene
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Structure
Formula
C16H17ClO2S
Molecular Weight
308.83
Canonical SMILES
CC(C)(C)c1ccc(cc1)S(=O)(=O)c1ccccc1Cl
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InChI
InChI=1S/C16H17ClO2S/c1-16(2,3)12-8-10-13(11-9-12)20(18,19)15-7-5-4-6-14(15)17/h4-11H,1-3H3
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InChIKey
BLHJWSZXZQFHBP-UHFFFAOYSA-N
Physicochemical Property
logP
4.4703
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
34.14
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
20

"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: 52949552
ChEMBL ID
CHEMBL1288908
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 = 455 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 20 nM