6-(azepan-1-ylsulfonyl)-2-(5-bromanyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid

Systemtic Name: 6-(azepan-1-ylsulfonyl)-2-(5-bromanyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid Openeye Name: 6-(azepan-1-ylsulfonyl)-2-(5-bromobenzofuran-2-yl)quinoline-4-carboxylic acid CAS Name: 6-(1-azepanylsulfonyl)-2-(5-bromo-2-benzofuranyl)-4-quinolinecarboxylic acid IUPAC Name: 6-(azepan-1-ylsulfonyl)-2-(5-bromo-1-benzofuran-2-yl)quinoline-4-carboxylic acid Traditional Name: 6-(azepan-1-ylsulfonyl)-2-(5-bromobenzofuran-2-yl)cinchoninic acid Formula: C24H21BrN2O5S MolecularWeight: 529.40294

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(C=C3C(=O)O)C4=CC5=C(O4)C=CC(=C5)Br

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(C=C3C(=O)O)C4=CC5=C(O4)C=CC(=C5)Br

InChI

InChI=1S/C24H21BrN2O5S/c25-16-5-8-22-15(11-16)12-23(32-22)21-14-19(24(28)29)18-13-17(6-7-20(18)26-21)33(30,31)27-9-3-1-2-4-10-27/h5-8,11-14H,1-4,9-10H2,(H,28,29)