(2,5-dimethylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate

Systemtic Name: (2,5-dimethylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate Openeye Name: (2,5-dimethylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate CAS Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid (2,5-dimethylphenyl)methyl ester IUPAC Name: (2,5-dimethylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate Traditional Name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propionic acid (2,5-dimethylbenzyl) ester Formula: C21H25NO6S MolecularWeight: 419.4913

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)COC(=O)CCNS(=O)(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

CC1=CC(=C(C=C1)C)COC(=O)CCNS(=O)(=O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C21H25NO6S/c1-15-4-5-16(2)17(12-15)14-28-21(23)8-9-22-29(24,25)18-6-7-19-20(13-18)27-11-3-10-26-19/h4-7,12-13,22H,3,8-11,14H2,1-2H3