General Information of the Compound
Compound ID
CP0539090
Compound Name
4-[benzyl-[5-(trifluoromethyl)pyridin-2-yl]sulfamoyl]benzoic acid
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Structure
Formula
C20H15F3N2O4S
Molecular Weight
436.411
Canonical SMILES
OC(=O)c1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)c1ccc(cn1)C(F)(F)F
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InChI
InChI=1S/C20H15F3N2O4S/c21-20(22,23)16-8-11-18(24-12-16)25(13-14-4-2-1-3-5-14)30(28,29)17-9-6-15(7-10-17)19(26)27/h1-12H,13H2,(H,26,27)
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InChIKey
XHYVYDXJVUCFLR-UHFFFAOYSA-N
Physicochemical Property
logP
4.1941
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
87.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 66601095
ChEMBL ID
CHEMBL3353586
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: PT03065, Transient receptor potential cation channel subfamily M member 8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 2983 nM
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