General Information of the Compound
Compound ID
CP0387011
Compound Name
N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzenesulfonamide
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Structure
Formula
C14H8ClF6NO3S
Molecular Weight
419.73
Canonical SMILES
Oc1ccc(Cl)cc1S(=O)(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
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InChI
InChI=1S/C14H8ClF6NO3S/c15-9-1-2-11(23)12(6-9)26(24,25)22-10-4-7(13(16,17)18)3-8(5-10)14(19,20)21/h1-6,22-23H
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InChIKey
YBMQJGHRUVZVEV-UHFFFAOYSA-N
Physicochemical Property
logP
4.884
Rotatable Bonds
3
Heavy Atom Count
26
Polar Areas
66.4
Hydrogen Bond Donor Count
2
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: 71508633
SID: 163496388
ChEMBL ID
CHEMBL2313133
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)  4
1
IC50 = 439 nM
   TI
   LI
   LO
   TS
2
IC50 = 3130 nM
   TI
   LI
   LO
   TS
3
IC50 > 10000 nM
   TI
   LI
   LO
   TS
4
IC50 > 20000 nM
   TI
   LI
   LO
   TS