N-[1-(cyanomethylamino)-1-oxidanylidene-3-(phenylmethyl)sulfonyl-propan-2-yl]quinoline-3-carboxamide

Systemtic Name: N-[1-(cyanomethylamino)-1-oxidanylidene-3-(phenylmethyl)sulfonyl-propan-2-yl]quinoline-3-carboxamide Openeye Name: N-[1-(benzylsulfonylmethyl)-2-(cyanomethylamino)-2-oxo-ethyl]quinoline-3-carboxamide CAS Name: N-[1-(cyanomethylamino)-1-oxo-3-(phenylmethyl)sulfonylpropan-2-yl]-3-quinolinecarboxamide IUPAC Name: N-[3-benzylsulfonyl-1-(cyanomethylamino)-1-oxopropan-2-yl]quinoline-3-carboxamide Traditional Name: N-[1-(benzylsulfonylmethyl)-2-(cyanomethylamino)-2-keto-ethyl]quinoline-3-carboxamide Formula: C22H20N4O4S MolecularWeight: 436.4836

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CS(=O)(=O)CC(C(=O)NCC#N)NC(=O)C2=CC3=CC=CC=C3N=C2

Isomeric SMILES

C1=CC=C(C=C1)CS(=O)(=O)CC(C(=O)NCC#N)NC(=O)C2=CC3=CC=CC=C3N=C2

InChI

InChI=1S/C22H20N4O4S/c23-10-11-24-22(28)20(15-31(29,30)14-16-6-2-1-3-7-16)26-21(27)18-12-17-8-4-5-9-19(17)25-13-18/h1-9,12-13,20H,11,14-15H2,(H,24,28)(H,26,27)