(E)-but-2-enedioic acid; N-[[1-[3-[(4-fluorophenyl)amino]propyl]piperidin-4-yl]methyl]isoquinoline-5-sulfonamide

Systemtic Name: (E)-but-2-enedioic acid; N-[[1-[3-[(4-fluorophenyl)amino]propyl]piperidin-4-yl]methyl]isoquinoline-5-sulfonamide Openeye Name: N-[[1-[3-(4-fluoroanilino)propyl]-4-piperidyl]methyl]isoquinoline-5-sulfonamide; fumaric acid CAS Name: (E)-2-butenedioic acid; N-[[1-[3-(4-fluoroanilino)propyl]-4-piperidinyl]methyl]-5-isoquinolinesulfonamide IUPAC Name: (E)-but-2-enedioic acid; N-[[1-[3-(4-fluoroanilino)propyl]piperidin-4-yl]methyl]isoquinoline-5-sulfonamide Traditional Name: N-[[1-[3-(4-fluoroanilino)propyl]-4-piperidyl]methyl]isoquinoline-5-sulfonamide; fumaric acid Formula: C28H33FN4O6S MolecularWeight: 572.648223

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1CNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)CCCNC4=CC=C(C=C4)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

C1CN(CCC1CNS(=O)(=O)C2=CC=CC3=C2C=CN=C3)CCCNC4=CC=C(C=C4)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C24H29FN4O2S.C4H4O4/c25-21-5-7-22(8-6-21)27-12-2-14-29-15-10-19(11-16-29)17-28-32(30,31)24-4-1-3-20-18-26-13-9-23(20)24;5-3(6)1-2-4(7)8/h1,3-9,13,18-19,27-28H,2,10-12,14-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1+