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

Systemtic Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone Openeye Name: fumaric acid; 2-(4-methylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone CAS Name: (E)-2-butenedioic acid; 2-(4-methyl-1-piperazinyl)-1-[4-(1-pyrrolidinylsulfonyl)phenyl]ethanone IUPAC Name: (E)-but-2-enedioic acid; 2-(4-methylpiperazin-1-yl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone Traditional Name: fumaric acid; 2-(4-methylpiperazino)-1-(4-pyrrolidinosulfonylphenyl)ethanone Formula: C25H33N3O11S MolecularWeight: 583.60802

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3.C(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCN(CC1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)N3CCCC3.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H25N3O3S.2C4H4O4/c1-18-10-12-19(13-11-18)14-17(21)15-4-6-16(7-5-15)24(22,23)20-8-2-3-9-20;2*5-3(6)1-2-4(7)8/h4-7H,2-3,8-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+