ethyl (E)-2-cyano-3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]amino]prop-2-enoate

Systemtic Name: ethyl (E)-2-cyano-3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]amino]prop-2-enoate Openeye Name: ethyl (E)-2-cyano-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]prop-2-enoate CAS Name: (E)-2-cyano-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-2-propenoic acid ethyl ester IUPAC Name: ethyl (E)-2-cyano-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]prop-2-enoate Traditional Name: (E)-2-cyano-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]acrylic acid ethyl ester Formula: C21H21N3O6S MolecularWeight: 443.47294

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(=CNC1=CC=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)OCCCO3)C#N

Isomeric SMILES

CCOC(=O)/C(=C/NC1=CC=CC=C1NS(=O)(=O)C2=CC3=C(C=C2)OCCCO3)/C#N

InChI

InChI=1S/C21H21N3O6S/c1-2-28-21(25)15(13-22)14-23-17-6-3-4-7-18(17)24-31(26,27)16-8-9-19-20(12-16)30-11-5-10-29-19/h3-4,6-9,12,14,23-24H,2,5,10-11H2,1H3/b15-14+