6-(azepan-1-ylsulfonyl)-2-[2,4-bis(fluoranyl)phenyl]quinoline-4-carboxylic acid

Systemtic Name: 6-(azepan-1-ylsulfonyl)-2-[2,4-bis(fluoranyl)phenyl]quinoline-4-carboxylic acid Openeye Name: 6-(azepan-1-ylsulfonyl)-2-(2,4-difluorophenyl)quinoline-4-carboxylic acid CAS Name: 6-(1-azepanylsulfonyl)-2-(2,4-difluorophenyl)-4-quinolinecarboxylic acid IUPAC Name: 6-(azepan-1-ylsulfonyl)-2-(2,4-difluorophenyl)quinoline-4-carboxylic acid Traditional Name: 6-(azepan-1-ylsulfonyl)-2-(2,4-difluorophenyl)cinchoninic acid Formula: C22H20F2N2O4S MolecularWeight: 446.467006

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(C=C3C(=O)O)C4=C(C=C(C=C4)F)F

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(C=C3C(=O)O)C4=C(C=C(C=C4)F)F

InChI

InChI=1S/C22H20F2N2O4S/c23-14-5-7-16(19(24)11-14)21-13-18(22(27)28)17-12-15(6-8-20(17)25-21)31(29,30)26-9-3-1-2-4-10-26/h5-8,11-13H,1-4,9-10H2,(H,27,28)