3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid

Systemtic Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid Openeye Name: 3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid CAS Name: 3-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazinyl]sulfonyl]benzoic acid IUPAC Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid Traditional Name: 3-[4-(coumaran-5-ylmethyl)piperazino]sulfonylbenzoic acid Formula: C20H22N2O5S MolecularWeight: 402.46408

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C1C=C(C=C2)CN3CCN(CC3)S(=O)(=O)C4=CC=CC(=C4)C(=O)O

Isomeric SMILES

C1COC2=C1C=C(C=C2)CN3CCN(CC3)S(=O)(=O)C4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C20H22N2O5S/c23-20(24)17-2-1-3-18(13-17)28(25,26)22-9-7-21(8-10-22)14-15-4-5-19-16(12-15)6-11-27-19/h1-5,12-13H,6-11,14H2,(H,23,24)