(2-methoxy-5-methyl-phenyl) 7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-sulfonate

Systemtic Name: (2-methoxy-5-methyl-phenyl) 7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-sulfonate Openeye Name: (2-methoxy-5-methyl-phenyl) 7-(1,4-diazepan-1-ylmethyl)benzofuran-5-sulfonate CAS Name: 7-(1,4-diazepan-1-ylmethyl)-5-benzofuransulfonic acid (2-methoxy-5-methylphenyl) ester IUPAC Name: (2-methoxy-5-methylphenyl) 7-(1,4-diazepan-1-ylmethyl)-1-benzofuran-5-sulfonate Traditional Name: 7-(1,4-diazepan-1-ylmethyl)benzofuran-5-sulfonic acid (2-methoxy-5-methyl-phenyl) ester Formula: C22H26N2O5S MolecularWeight: 430.51724

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC(=C3C(=C2)C=CO3)CN4CCCNCC4

Isomeric SMILES

CC1=CC(=C(C=C1)OC)OS(=O)(=O)C2=CC(=C3C(=C2)C=CO3)CN4CCCNCC4

InChI

InChI=1S/C22H26N2O5S/c1-16-4-5-20(27-2)21(12-16)29-30(25,26)19-13-17-6-11-28-22(17)18(14-19)15-24-9-3-7-23-8-10-24/h4-6,11-14,23H,3,7-10,15H2,1-2H3