(E)-but-2-enedioic acid; 2-(4-phenylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-phenylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone Openeye Name: fumaric acid; 2-(4-phenylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone CAS Name: (E)-2-butenedioic acid; 2-(4-phenyl-1-piperazinyl)-1-[4-(1-pyrrolidinylsulfonyl)phenyl]ethanone IUPAC Name: (E)-but-2-enedioic acid; 2-(4-phenylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone Traditional Name: fumaric acid; 2-(4-phenylpiperazino)-1-(4-pyrrolidinosulfonylphenyl)ethanone Formula: C26H31N3O7S MolecularWeight: 529.60524

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)CN3CCN(CC3)C4=CC=CC=C4.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)CN3CCN(CC3)C4=CC=CC=C4.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C22H27N3O3S.C4H4O4/c26-22(18-23-14-16-24(17-15-23)20-6-2-1-3-7-20)19-8-10-21(11-9-19)29(27,28)25-12-4-5-13-25;5-3(6)1-2-4(7)8/h1-3,6-11H,4-5,12-18H2;1-2H,(H,5,6)(H,7,8)/b;2-1+