General Information of the Compound
Compound ID
CP0545240
Compound Name
5-chloro-2-hydroxy-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
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Structure
Formula
C14H9ClF3NO4S
Molecular Weight
379.743
Canonical SMILES
Oc1ccc(Cl)cc1C(=O)Nc1cccc(c1)S(=O)(=O)C(F)(F)F
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InChI
InChI=1S/C14H9ClF3NO4S/c15-8-4-5-12(20)11(6-8)13(21)19-9-2-1-3-10(7-9)24(22,23)14(16,17)18/h1-7,20H,(H,19,21)
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InChIKey
ABVHNMFEMUKKFS-UHFFFAOYSA-N
Physicochemical Property
logP
3.5914
Rotatable Bonds
3
Heavy Atom Count
24
Polar Areas
83.47
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 71381190
ChEMBL ID
CHEMBL4648128
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: PT04758, P2X purinoceptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 335 nM
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