(4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: (4-azanylidene-3-cyano-2-oxidanylidene-pentyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: (3-cyano-4-imino-2-oxo-pentyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (3-cyano-4-imino-2-oxopentyl) ester IUPAC Name: (3-cyano-4-imino-2-oxopentyl) 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid (3-cyano-4-imino-2-keto-pentyl) ester Formula: C22H21N3O5S MolecularWeight: 439.48424

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)C(C#N)C(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2

Isomeric SMILES

CC(=N)C(C#N)C(=O)COC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCC3=CC=CC=C3C2

InChI

InChI=1S/C22H21N3O5S/c1-15(24)20(12-23)21(26)14-30-22(27)17-7-4-8-19(11-17)31(28,29)25-10-9-16-5-2-3-6-18(16)13-25/h2-8,11,20,24H,9-10,13-14H2,1H3