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

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 2-methylquinoline-4-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 2-methylquinoline-4-carboxylate CAS Name: 2-methyl-4-quinolinecarboxylic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 2-methylquinoline-4-carboxylate Traditional Name: 2-methylcinchoninic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C26H29N3O5S MolecularWeight: 495.59056

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=NC3=CC=CC=C32)C)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C26H29N3O5S/c1-18-11-12-20(16-24(18)35(32,33)29-13-7-3-4-8-14-29)28-25(30)17-34-26(31)22-15-19(2)27-23-10-6-5-9-21(22)23/h5-6,9-12,15-16H,3-4,7-8,13-14,17H2,1-2H3,(H,28,30)