[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-methylsulfanylpyridine-3-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 2-methylsulfanylpyridine-3-carboxylate CAS Name: 2-(methylthio)-3-pyridinecarboxylic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate Traditional Name: 2-(methylthio)nicotinic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C22H27N3O5S2 MolecularWeight: 477.59688

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=C(N=CC=C2)SC)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=C(N=CC=C2)SC)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C22H27N3O5S2/c1-16-9-10-17(14-19(16)32(28,29)25-12-5-3-4-6-13-25)24-20(26)15-30-22(27)18-8-7-11-23-21(18)31-2/h7-11,14H,3-6,12-13,15H2,1-2H3,(H,24,26)