[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-[(3-nitro-4-oxidanyl-phenyl)sulfonylamino]benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-[(3-nitro-4-oxidanyl-phenyl)sulfonylamino]benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 4-[(4-hydroxy-3-nitro-phenyl)sulfonylamino]benzoate CAS Name: 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]benzoate Traditional Name: 4-[(4-hydroxy-3-nitro-phenyl)sulfonylamino]benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C24H21N3O8S MolecularWeight: 511.50384

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC(=C(C=C4)O)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=CC=C(C=C3)NS(=O)(=O)C4=CC(=C(C=C4)O)[N+](=O)[O-]

InChI

InChI=1S/C24H21N3O8S/c28-22-10-9-20(13-21(22)27(31)32)36(33,34)25-19-7-5-17(6-8-19)24(30)35-15-23(29)26-12-11-16-3-1-2-4-18(16)14-26/h1-10,13,25,28H,11-12,14-15H2