General Information of the Compound
Compound ID
CP0511934
Compound Name
(E)-4-(2-(thiophen-3-yl)vinyl)benzenesulfonamide
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Synonyms
(E)-4-(2-(thiophen-3-yl)vinyl)benzenesulfonamide
CHEMBL1288802
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Structure
Formula
C12H11NO2S2
Molecular Weight
265.359
Canonical SMILES
NS(=O)(=O)c1ccc(\C=C\c2ccsc2)cc1
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InChI
InChI=1S/C12H11NO2S2/c13-17(14,15)12-5-3-10(4-6-12)1-2-11-7-8-16-9-11/h1-9H,(H2,13,14,15)/b2-1+
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InChIKey
JQHQATMSMAURMY-OWOJBTEDSA-N
Physicochemical Property
logP
2.5659
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
60.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 50908699
SID: 111327449
ChEMBL ID
CHEMBL1288802
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: PT01062, Prostaglandin G/H synthase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000014 RAW 264.7 Mus musculus (Mouse)  1
1
IC50 = 440 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( (E)-4-(2-(thiophen-3-yl)vinyl)benzenesulfonamide )
Drug Name (E)-4-(2-(thiophen-3-yl)vinyl)benzenesulfonamide
Target(s)
Prostaglandin G/H synthase 2 (COX-2)
Inhibitor