methyl 3-[2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]ethynyl]benzoate

Systemtic Name: methyl 3-[2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]ethynyl]benzoate Openeye Name: methyl 3-[2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]ethynyl]benzoate CAS Name: 3-[2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]ethynyl]benzoic acid methyl ester IUPAC Name: methyl 3-[2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]ethynyl]benzoate Traditional Name: 3-[2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]ethynyl]benzoic acid methyl ester Formula: C25H21NO6S MolecularWeight: 463.50234

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC(=C1)C#CC2=CC(=CC=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

COC(=O)C1=CC=CC(=C1)C#CC2=CC(=CC=C2)NS(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C25H21NO6S/c1-30-25(27)20-7-2-5-18(15-20)9-10-19-6-3-8-21(16-19)26-33(28,29)22-11-12-23-24(17-22)32-14-4-13-31-23/h2-3,5-8,11-12,15-17,26H,4,13-14H2,1H3