[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-methylsulfonylbenzoate

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 2-methylsulfonylbenzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 2-methylsulfonylbenzoate CAS Name: 2-methylsulfonylbenzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-methylsulfonylbenzoate Traditional Name: 2-mesylbenzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C19H19NO7S MolecularWeight: 405.42166

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=CC=C1C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CS(=O)(=O)C1=CC=CC=C1C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C19H19NO7S/c1-28(23,24)17-6-3-2-5-14(17)19(22)27-12-18(21)20-13-7-8-15-16(11-13)26-10-4-9-25-15/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,20,21)