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

Systemtic Name: 2-bromanyl-5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-benzoic acid Openeye Name: 2-bromo-5-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-1-yl]sulfonyl-benzoic acid CAS Name: 2-bromo-5-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazinyl]sulfonyl]benzoic acid IUPAC Name: 2-bromo-5-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid Traditional Name: 2-bromo-5-[4-(coumaran-5-ylmethyl)piperazino]sulfonyl-benzoic acid Formula: C20H21BrN2O5S MolecularWeight: 481.36014

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21BrN2O5S/c21-18-3-2-16(12-17(18)20(24)25)29(26,27)23-8-6-22(7-9-23)13-14-1-4-19-15(11-14)5-10-28-19/h1-4,11-12H,5-10,13H2,(H,24,25)