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

Systemtic Name: 6-(azepan-1-ylsulfonyl)-2-pyridin-2-yl-quinoline-4-carboxylic acid Openeye Name: 6-(azepan-1-ylsulfonyl)-2-(2-pyridyl)quinoline-4-carboxylic acid CAS Name: 6-(1-azepanylsulfonyl)-2-(2-pyridinyl)-4-quinolinecarboxylic acid IUPAC Name: 6-(azepan-1-ylsulfonyl)-2-pyridin-2-ylquinoline-4-carboxylic acid Traditional Name: 6-(azepan-1-ylsulfonyl)-2-(2-pyridyl)cinchoninic acid Formula: C21H21N3O4S MolecularWeight: 411.47414

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=CC=CC=N4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(C=C3C(=O)O)C4=CC=CC=N4

InChI

InChI=1S/C21H21N3O4S/c25-21(26)17-14-20(19-7-3-4-10-22-19)23-18-9-8-15(13-16(17)18)29(27,28)24-11-5-1-2-6-12-24/h3-4,7-10,13-14H,1-2,5-6,11-12H2,(H,25,26)