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

Systemtic Name: 4-chloranyl-3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-benzoic acid Openeye Name: 4-chloro-3-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-benzoic acid CAS Name: 4-chloro-3-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazinyl]sulfonyl]benzoic acid IUPAC Name: 4-chloro-3-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid Traditional Name: 4-chloro-3-[4-(coumaran-5-ylmethyl)piperazino]sulfonyl-benzoic acid Formula: C20H21ClN2O5S MolecularWeight: 436.90914

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21ClN2O5S/c21-17-3-2-16(20(24)25)12-19(17)29(26,27)23-8-6-22(7-9-23)13-14-1-4-18-15(11-14)5-10-28-18/h1-4,11-12H,5-10,13H2,(H,24,25)