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

Systemtic Name: (4-cyanophenyl)methyl (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate Openeye Name: (4-cyanophenyl)methyl (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate CAS Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoic acid (4-cyanophenyl)methyl ester IUPAC Name: (4-cyanophenyl)methyl (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate Traditional Name: (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propionic acid (4-cyanobenzyl) ester Formula: C20H20N2O6S MolecularWeight: 416.4476

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OCC1=CC=C(C=C1)C#N)NS(=O)(=O)C2=CC3=C(C=C2)OCCCO3

Isomeric SMILES

C[C@@H](C(=O)OCC1=CC=C(C=C1)C#N)NS(=O)(=O)C2=CC3=C(C=C2)OCCCO3

InChI

InChI=1S/C20H20N2O6S/c1-14(20(23)28-13-16-5-3-15(12-21)4-6-16)22-29(24,25)17-7-8-18-19(11-17)27-10-2-9-26-18/h3-8,11,14,22H,2,9-10,13H2,1H3/t14-/m0/s1