[3-[6-methyl-1,3-bis(oxidanylidene)-4-propoxy-isoindol-5-yl]oxyphenyl] 2-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate

Systemtic Name: [3-[6-methyl-1,3-bis(oxidanylidene)-4-propoxy-isoindol-5-yl]oxyphenyl] 2-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate Openeye Name: [3-(6-methyl-1,3-dioxo-4-propoxy-isoindolin-5-yl)oxyphenyl] 2-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate CAS Name: 2-[(4-methyl-1-piperazinyl)sulfonyl]benzenesulfonic acid [3-[(6-methyl-1,3-dioxo-4-propoxy-5-isoindolyl)oxy]phenyl] ester IUPAC Name: [3-(6-methyl-1,3-dioxo-4-propoxyisoindol-5-yl)oxyphenyl] 2-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate Traditional Name: 2-(4-methylpiperazino)sulfonylbenzenesulfonic acid [3-(1,3-diketo-6-methyl-4-propoxy-isoindolin-5-yl)oxyphenyl] ester Formula: C29H31N3O9S2 MolecularWeight: 629.70114

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1=C2C(=CC(=C1OC3=CC(=CC=C3)OS(=O)(=O)C4=CC=CC=C4S(=O)(=O)N5CCN(CC5)C)C)C(=O)NC2=O

Isomeric SMILES

CCCOC1=C2C(=CC(=C1OC3=CC(=CC=C3)OS(=O)(=O)C4=CC=CC=C4S(=O)(=O)N5CCN(CC5)C)C)C(=O)NC2=O

InChI

InChI=1S/C29H31N3O9S2/c1-4-16-39-27-25-22(28(33)30-29(25)34)17-19(2)26(27)40-20-8-7-9-21(18-20)41-43(37,38)24-11-6-5-10-23(24)42(35,36)32-14-12-31(3)13-15-32/h5-11,17-18H,4,12-16H2,1-3H3,(H,30,33,34)