6-(azepan-1-ylsulfonyl)-2-pyridin-3-yl-quinoline-4-carboxylate

Systemtic Name: 6-(azepan-1-ylsulfonyl)-2-pyridin-3-yl-quinoline-4-carboxylate Openeye Name: 6-(azepan-1-ylsulfonyl)-2-(3-pyridyl)quinoline-4-carboxylate CAS Name: 6-(1-azepanylsulfonyl)-2-(3-pyridinyl)-4-quinolinecarboxylate IUPAC Name: 6-(azepan-1-ylsulfonyl)-2-pyridin-3-ylquinoline-4-carboxylate Traditional Name: 6-(azepan-1-ylsulfonyl)-2-(3-pyridyl)cinchoninate Formula: C21H20N3O4S- MolecularWeight: 410.4662

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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=CN=CC=C4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)N=C(C=C3C(=O)[O-])C4=CN=CC=C4

InChI

InChI=1S/C21H21N3O4S/c25-21(26)18-13-20(15-6-5-9-22-14-15)23-19-8-7-16(12-17(18)19)29(27,28)24-10-3-1-2-4-11-24/h5-9,12-14H,1-4,10-11H2,(H,25,26)/p-1