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

Systemtic Name: 6-(azepan-1-ylsulfonyl)-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid Openeye Name: 6-(azepan-1-ylsulfonyl)-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid CAS Name: 6-(1-azepanylsulfonyl)-2-[4-(methylthio)phenyl]-4-quinolinecarboxylic acid IUPAC Name: 6-(azepan-1-ylsulfonyl)-2-(4-methylsulfanylphenyl)quinoline-4-carboxylic acid Traditional Name: 6-(azepan-1-ylsulfonyl)-2-[4-(methylthio)phenyl]cinchoninic acid Formula: C23H24N2O4S2 MolecularWeight: 456.57766

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)C(=C2)C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C2=NC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)C(=C2)C(=O)O

InChI

InChI=1S/C23H24N2O4S2/c1-30-17-8-6-16(7-9-17)22-15-20(23(26)27)19-14-18(10-11-21(19)24-22)31(28,29)25-12-4-2-3-5-13-25/h6-11,14-15H,2-5,12-13H2,1H3,(H,26,27)