3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid

Systemtic Name: 3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid Openeye Name: 3-(benzofuran-2-yl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid CAS Name: 3-(2-benzofuranyl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid IUPAC Name: 3-(1-benzofuran-2-yl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid Traditional Name: 3-(benzofuran-2-yl)-1-(4-methoxyphenyl)sulfonyl-2,3,4,7-tetrahydroazepine-2-carboxylic acid Formula: C22H21NO6S MolecularWeight: 427.47024

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)C3=CC4=CC=CC=C4O3

Isomeric SMILES

COC1=CC=C(C=C1)S(=O)(=O)N2CC=CCC(C2C(=O)O)C3=CC4=CC=CC=C4O3

InChI

InChI=1S/C22H21NO6S/c1-28-16-9-11-17(12-10-16)30(26,27)23-13-5-4-7-18(21(23)22(24)25)20-14-15-6-2-3-8-19(15)29-20/h2-6,8-12,14,18,21H,7,13H2,1H3,(H,24,25)