General Information of the Compound
Compound ID
CP0420587
Compound Name
3-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]benzenesulfonamide
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Structure
Formula
C18H13NO4S2
Molecular Weight
371.439
Canonical SMILES
NS(=O)(=O)c1cccc(c1)-c1ccc(s1)-c1ccc2C(=O)OCc2c1
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InChI
InChI=1S/C18H13NO4S2/c19-25(21,22)14-3-1-2-11(9-14)16-6-7-17(24-16)12-4-5-15-13(8-12)10-23-18(15)20/h1-9H,10H2,(H2,19,21,22)
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InChIKey
HOOLISIVKMHSHY-UHFFFAOYSA-N
Physicochemical Property
logP
3.3999
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
86.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 127034693
ChEMBL ID
CHEMBL3754721
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: PT05158, Perforin-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 4850 nM
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