[2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 5-bromanylfuran-2-carboxylate

Systemtic Name: [2-[[3-(azepan-1-ylsulfonyl)-4-methyl-phenyl]amino]-2-oxidanylidene-ethyl] 5-bromanylfuran-2-carboxylate Openeye Name: [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-oxo-ethyl] 5-bromofuran-2-carboxylate CAS Name: 5-bromo-2-furancarboxylic acid [2-[3-(1-azepanylsulfonyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] 5-bromofuran-2-carboxylate Traditional Name: 5-bromofuran-2-carboxylic acid [2-[3-(azepan-1-ylsulfonyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C20H23BrN2O6S MolecularWeight: 499.37542

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC=C(O2)Br)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC=C(O2)Br)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C20H23BrN2O6S/c1-14-6-7-15(12-17(14)30(26,27)23-10-4-2-3-5-11-23)22-19(24)13-28-20(25)16-8-9-18(21)29-16/h6-9,12H,2-5,10-11,13H2,1H3,(H,22,24)