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

Systemtic Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl] 4-(methylsulfonylmethyl)benzoate Openeye Name: [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl] 4-(methylsulfonylmethyl)benzoate CAS Name: 4-(methylsulfonylmethyl)benzoic 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] 4-(methylsulfonylmethyl)benzoate Traditional Name: 4-(mesylmethyl)benzoic acid [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl] ester Formula: C20H21NO7S MolecularWeight: 419.44824

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)CC1=CC=C(C=C1)C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CS(=O)(=O)CC1=CC=C(C=C1)C(=O)OCC(=O)NC2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C20H21NO7S/c1-29(24,25)13-14-3-5-15(6-4-14)20(23)28-12-19(22)21-16-7-8-17-18(11-16)27-10-2-9-26-17/h3-8,11H,2,9-10,12-13H2,1H3,(H,21,22)