[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 2-(p-tolylsulfonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: 2-tosyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C28H28N2O7S MolecularWeight: 536.59612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)OC(C)C(=O)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC3=CC=CC=C3CC2C(=O)OC(C)C(=O)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C28H28N2O7S/c1-18-7-10-23(11-8-18)38(33,34)30-16-22-6-4-3-5-21(22)14-24(30)28(32)37-19(2)27(31)29-15-20-9-12-25-26(13-20)36-17-35-25/h3-13,19,24H,14-17H2,1-2H3,(H,29,31)