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

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

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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)CCC(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C22H26N2O5S/c25-22(26)8-4-17-1-5-20(6-2-17)30(27,28)24-12-10-23(11-13-24)16-18-3-7-21-19(15-18)9-14-29-21/h1-3,5-7,15H,4,8-14,16H2,(H,25,26)