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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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