ethyl 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate

Systemtic Name: ethyl 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate Openeye Name: ethyl 3-[[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]methyl]benzofuran-2-carboxylate CAS Name: 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-2-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[(4-tosyl-1,4-diazepan-1-yl)methyl]coumarilic acid ethyl ester Formula: C24H28N2O5S MolecularWeight: 456.55452

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2O1)CN3CCCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2O1)CN3CCCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C24H28N2O5S/c1-3-30-24(27)23-21(20-7-4-5-8-22(20)31-23)17-25-13-6-14-26(16-15-25)32(28,29)19-11-9-18(2)10-12-19/h4-5,7-12H,3,6,13-17H2,1-2H3