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

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] quinoline-2-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] quinoline-2-carboxylate CAS Name: 2-quinolinecarboxylic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] quinoline-2-carboxylate Traditional Name: quinaldic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C25H27N3O5S MolecularWeight: 481.56398

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=NC3=CC=CC=C3C=C2)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=NC3=CC=CC=C3C=C2)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C25H27N3O5S/c1-18-10-12-20(16-23(18)34(31,32)28-14-6-2-3-7-15-28)26-24(29)17-33-25(30)22-13-11-19-8-4-5-9-21(19)27-22/h4-5,8-13,16H,2-3,6-7,14-15,17H2,1H3,(H,26,29)