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

Systemtic Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-4,5-dimethyl-benzoic acid Openeye Name: 3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-4,5-dimethyl-benzoic acid CAS Name: 3-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazinyl]sulfonyl]-4,5-dimethylbenzoic acid IUPAC Name: 3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-4,5-dimethylbenzoic acid Traditional Name: 3-[4-(coumaran-5-ylmethyl)piperazino]sulfonyl-4,5-dimethyl-benzoic acid Formula: C22H26N2O5S MolecularWeight: 430.51724

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O5S/c1-15-11-19(22(25)26)13-21(16(15)2)30(27,28)24-8-6-23(7-9-24)14-17-3-4-20-18(12-17)5-10-29-20/h3-4,11-13H,5-10,14H2,1-2H3,(H,25,26)