General Information of the Compound
Compound ID
CP0520177
Compound Name
1-(phenylsulfonyl)butan-2-one
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Synonyms
1-(phenylsulfonyl)-2-butanone
1-(phenylsulfonyl)butan-2-one
2-Butanone, 1-(phenylsulfonyl)-
33597-94-3
BDBM50212545
CHEMBL240761
CTK1B8309
DTXSID40452605
SCHEMBL12925480
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Structure
Formula
C10H12O3S
Molecular Weight
212.27
Canonical SMILES
CCC(=O)CS(=O)(=O)c1ccccc1
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InChI
InChI=1S/C10H12O3S/c1-2-9(11)8-14(12,13)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3
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InChIKey
SMYSSDAIMUTBFY-UHFFFAOYSA-N
Physicochemical Property
logP
1.4394
Rotatable Bonds
4
Heavy Atom Count
14
Polar Areas
51.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
14

"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: 11031155
SID: 16094801
ChEMBL ID
CHEMBL240761
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 15000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( 1-(phenylsulfonyl)butan-2-one )
Drug Name 1-(phenylsulfonyl)butan-2-one
Target(s)
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1)
 Target Info 
Inhibitor