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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CS(=O)(=O)CC(C(=O)NCC#N)NC(=O)C2=NC3=CC=CC=C3C=C2

Isomeric SMILES

C1=CC=C(C=C1)CS(=O)(=O)CC(C(=O)NCC#N)NC(=O)C2=NC3=CC=CC=C3C=C2

InChI

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