General Information of the Compound
Compound ID
CP0433814
Compound Name
arylsulfonylpiperazine, 41
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Structure
Formula
C22H28F3N3O2S
Molecular Weight
455.546
Canonical SMILES
CC(C)(C)c1ccc(cc1)S(=O)(=O)N1CCN(CC1(C)C)c1ncccc1C(F)(F)F
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InChI
InChI=1S/C22H28F3N3O2S/c1-20(2,3)16-8-10-17(11-9-16)31(29,30)28-14-13-27(15-21(28,4)5)19-18(22(23,24)25)7-6-12-26-19/h6-12H,13-15H2,1-5H3
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InChIKey
SGFIKAGTGLWQMY-UHFFFAOYSA-N
Physicochemical Property
logP
4.6874
Rotatable Bonds
3
Heavy Atom Count
31
Polar Areas
53.51
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 44237033
ChEMBL ID
CHEMBL256728
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 > 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 58 nM