General Information of the Compound
Compound ID
CP0396600
Compound Name
N-benzyl-N-[4-[hydroxy(dimethyl)silyl]phenyl]benzenesulfonamide
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Structure
Formula
C21H23NO3SSi
Molecular Weight
397.572
Canonical SMILES
C[Si](C)(O)c1ccc(cc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1
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InChI
InChI=1S/C21H23NO3SSi/c1-27(2,25)21-15-13-19(14-16-21)22(17-18-9-5-3-6-10-18)26(23,24)20-11-7-4-8-12-20/h3-16,25H,17H2,1-2H3
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InChIKey
FRQLYOZVSRAGAX-UHFFFAOYSA-N
Physicochemical Property
logP
3.4865
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
57.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 145982788
ChEMBL ID
CHEMBL4242807
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: PT02658, Nuclear receptor ROR-alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Protein ID: PT02663, Nuclear receptor ROR-gamma
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 30000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01552, Nuclear receptor subfamily 1 group I member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 3200 nM
   TI
   LI
   LO
   TS