NS-398   

GtoPdb Ligand ID: 8976

Synonyms: NS 398
Compound class: Synthetic organic
Comment: NS-398 is a non-steroidal anti-inflammatory agent with potent analgesic and antipyretic effects. It inhibits cyclooxygenase 2 (COX2) [1-2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 106.92
Molecular weight 314.09
XLogP 2.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES [O-][N+](=O)c1ccc(c(c1)OC1CCCCC1)NS(=O)(=O)C
Isomeric SMILES [O-][N+](=O)c1ccc(c(c1)OC1CCCCC1)NS(=O)(=O)C
InChI InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
InChI Key KTDZCOWXCWUPEO-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-(2-cyclohexyloxy-4-nitrophenyl)methanesulfonamide
Synonyms
NS 398
Database Links
BindingDB Ligand 50029593
ChEMBL Ligand CHEMBL7162
GtoPdb PubChem SID 310264756
PubChem CID 4553
RCSB PDB Ligand NS4
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Tocris
NS 398
Cat. No. 0942