(3-morpholin-4-ylsulfonylphenyl)methyl 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate

Systemtic Name: (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Openeye Name: (3-morpholinosulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate CAS Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid [3-(4-morpholinylsulfonyl)phenyl]methyl ester IUPAC Name: (3-morpholin-4-ylsulfonylphenyl)methyl 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate Traditional Name: 6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-carboxylic acid (3-morpholinosulfonylbenzyl) ester Formula: C21H22ClNO7S MolecularWeight: 467.91988

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)C(=O)OCC3=CC(=CC=C3)S(=O)(=O)N4CCOCC4)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)C(=O)OCC3=CC(=CC=C3)S(=O)(=O)N4CCOCC4)Cl)OC1

InChI

InChI=1S/C21H22ClNO7S/c22-18-12-16(13-19-20(18)29-8-2-7-28-19)21(24)30-14-15-3-1-4-17(11-15)31(25,26)23-5-9-27-10-6-23/h1,3-4,11-13H,2,5-10,14H2