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

Systemtic Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methyl-benzoic acid Openeye Name: 3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methyl-benzoic acid CAS Name: 3-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazinyl]sulfonyl]-4-methylbenzoic acid IUPAC Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-4-methylbenzoic acid Traditional Name: 3-[4-(coumaran-5-ylmethyl)piperazino]sulfonyl-4-methyl-benzoic acid Formula: C21H24N2O5S MolecularWeight: 416.49066

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C21H24N2O5S/c1-15-2-4-18(21(24)25)13-20(15)29(26,27)23-9-7-22(8-10-23)14-16-3-5-19-17(12-16)6-11-28-19/h2-5,12-13H,6-11,14H2,1H3,(H,24,25)