[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 4-chloranyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 4-chloranyl-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 4-chloro-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-keto-2-(piperonylamino)ethyl] ester Formula: C26H23ClN2O7S MolecularWeight: 542.98802

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=C(C=CC(=C3)C(=O)OCC(=O)NCC4=CC5=C(C=C4)OCO5)Cl

Isomeric SMILES

C1CN(CC2=CC=CC=C21)S(=O)(=O)C3=C(C=CC(=C3)C(=O)OCC(=O)NCC4=CC5=C(C=C4)OCO5)Cl

InChI

InChI=1S/C26H23ClN2O7S/c27-21-7-6-19(12-24(21)37(32,33)29-10-9-18-3-1-2-4-20(18)14-29)26(31)34-15-25(30)28-13-17-5-8-22-23(11-17)36-16-35-22/h1-8,11-12H,9-10,13-16H2,(H,28,30)