6-(azepan-1-ylsulfonyl)-2-(3-ethoxyphenyl)quinoline-4-carboxylic acid

Systemtic Name: 6-(azepan-1-ylsulfonyl)-2-(3-ethoxyphenyl)quinoline-4-carboxylic acid Openeye Name: 6-(azepan-1-ylsulfonyl)-2-(3-ethoxyphenyl)quinoline-4-carboxylic acid CAS Name: 6-(1-azepanylsulfonyl)-2-(3-ethoxyphenyl)-4-quinolinecarboxylic acid IUPAC Name: 6-(azepan-1-ylsulfonyl)-2-(3-ethoxyphenyl)quinoline-4-carboxylic acid Traditional Name: 6-(azepan-1-ylsulfonyl)-2-m-phenetyl-cinchoninic acid Formula: C24H26N2O5S MolecularWeight: 454.53864

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC(=C1)C2=NC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)C(=C2)C(=O)O

Isomeric SMILES

CCOC1=CC=CC(=C1)C2=NC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)C(=C2)C(=O)O

InChI

InChI=1S/C24H26N2O5S/c1-2-31-18-9-7-8-17(14-18)23-16-21(24(27)28)20-15-19(10-11-22(20)25-23)32(29,30)26-12-5-3-4-6-13-26/h7-11,14-16H,2-6,12-13H2,1H3,(H,27,28)