[2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-ethoxypyridine-3-carboxylate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)phenyl]amino]-2-oxidanylidene-ethyl] 2-ethoxypyridine-3-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxo-ethyl] 2-ethoxypyridine-3-carboxylate CAS Name: 2-ethoxy-3-pyridinecarboxylic acid [2-[3-(1-azepanylsulfonyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate Traditional Name: 2-ethoxynicotinic acid [2-[3-(azepan-1-ylsulfonyl)anilino]-2-keto-ethyl] ester Formula: C22H27N3O6S MolecularWeight: 461.53128

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC=N1)C(=O)OCC(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CCOC1=C(C=CC=N1)C(=O)OCC(=O)NC2=CC(=CC=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H27N3O6S/c1-2-30-21-19(11-8-12-23-21)22(27)31-16-20(26)24-17-9-7-10-18(15-17)32(28,29)25-13-5-3-4-6-14-25/h7-12,15H,2-6,13-14,16H2,1H3,(H,24,26)