(2-methoxy-5-methyl-phenyl) 7-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-benzofuran-5-sulfonate

Systemtic Name: (2-methoxy-5-methyl-phenyl) 7-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-benzofuran-5-sulfonate Openeye Name: (2-methoxy-5-methyl-phenyl) 7-[[(3S)-3-methylpiperazin-1-yl]methyl]benzofuran-5-sulfonate CAS Name: 7-[[(3S)-3-methyl-1-piperazinyl]methyl]-5-benzofuransulfonic acid (2-methoxy-5-methylphenyl) ester IUPAC Name: (2-methoxy-5-methylphenyl) 7-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-benzofuran-5-sulfonate Traditional Name: 7-[[(3S)-3-methylpiperazino]methyl]benzofuran-5-sulfonic acid (2-methoxy-5-methyl-phenyl) ester Formula: C22H26N2O5S MolecularWeight: 430.51724

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1)CC2=C3C(=CC(=C2)S(=O)(=O)OC4=C(C=CC(=C4)C)OC)C=CO3

Isomeric SMILES

C[C@H]1CN(CCN1)CC2=C3C(=CC(=C2)S(=O)(=O)OC4=C(C=CC(=C4)C)OC)C=CO3

InChI

InChI=1S/C22H26N2O5S/c1-15-4-5-20(27-3)21(10-15)29-30(25,26)19-11-17-6-9-28-22(17)18(12-19)14-24-8-7-23-16(2)13-24/h4-6,9-12,16,23H,7-8,13-14H2,1-3H3/t16-/m0/s1