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

Systemtic Name: (2-aminocarbonylphenyl) 7-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-benzofuran-5-sulfonate Openeye Name: (2-carbamoylphenyl) 7-[[(3S)-3-methylpiperazin-1-yl]methyl]benzofuran-5-sulfonate CAS Name: 7-[[(3S)-3-methyl-1-piperazinyl]methyl]-5-benzofuransulfonic acid (2-carbamoylphenyl) ester IUPAC Name: (2-carbamoylphenyl) 7-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-benzofuran-5-sulfonate Traditional Name: 7-[[(3S)-3-methylpiperazino]methyl]benzofuran-5-sulfonic acid (2-carbamoylphenyl) ester Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1)CC2=C3C(=CC(=C2)S(=O)(=O)OC4=CC=CC=C4C(=O)N)C=CO3

Isomeric SMILES

C[C@H]1CN(CCN1)CC2=C3C(=CC(=C2)S(=O)(=O)OC4=CC=CC=C4C(=O)N)C=CO3

InChI

InChI=1S/C21H23N3O5S/c1-14-12-24(8-7-23-14)13-16-11-17(10-15-6-9-28-20(15)16)30(26,27)29-19-5-3-2-4-18(19)21(22)25/h2-6,9-11,14,23H,7-8,12-13H2,1H3,(H2,22,25)/t14-/m0/s1