General Information of the Compound
Compound ID
CP0112404
Compound Name
arylsulfonylpiperazine, 35
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Structure
Formula
C21H28N2O2S
Molecular Weight
372.534
Canonical SMILES
Cc1ccc(cc1)N1CCN(CC1)S(=O)(=O)c1ccc(cc1)C(C)(C)C
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InChI
InChI=1S/C21H28N2O2S/c1-17-5-9-19(10-6-17)22-13-15-23(16-14-22)26(24,25)20-11-7-18(8-12-20)21(2,3)4/h5-12H,13-16H2,1-4H3
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InChIKey
NSUZCIGHIVTQTG-UHFFFAOYSA-N
Physicochemical Property
logP
3.80342
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
40.62
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
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: 44237030
ChEMBL ID
CHEMBL257588
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 = 390 nM