[2-(3-azanylidene-5,6-diethoxy-4-fluoranyl-1H-isoindol-2-yl)-6-(dimethylamino)phenyl] 2,2-dimethyl-4-oxidanylidene-pentane-3-sulfonate

Systemtic Name: [2-(3-azanylidene-5,6-diethoxy-4-fluoranyl-1H-isoindol-2-yl)-6-(dimethylamino)phenyl] 2,2-dimethyl-4-oxidanylidene-pentane-3-sulfonate Openeye Name: [2-(5,6-diethoxy-7-fluoro-1-imino-isoindolin-2-yl)-6-(dimethylamino)phenyl] 2,2-dimethyl-4-oxo-pentane-3-sulfonate CAS Name: 2,2-dimethyl-4-oxo-3-pentanesulfonic acid IUPAC Name: [2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)-6-(dimethylamino)phenyl] 2,2-dimethyl-4-oxopentane-3-sulfonate Traditional Name: 4-keto-2,2-dimethyl-pentane-3-sulfonic acid [2-(5,6-diethoxy-7-fluoro-1-imino-isoindolin-2-yl)-6-(dimethylamino)phenyl] ester Formula: C27H36FN3O6S MolecularWeight: 549.654643

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=C2C(=C1)CN(C2=N)C3=C(C(=CC=C3)N(C)C)OS(=O)(=O)C(C(=O)C)C(C)(C)C)F)OCC

Isomeric SMILES

CCOC1=C(C(=C2C(=C1)CN(C2=N)C3=C(C(=CC=C3)N(C)C)OS(=O)(=O)C(C(=O)C)C(C)(C)C)F)OCC

InChI

InChI=1S/C27H36FN3O6S/c1-9-35-20-14-17-15-31(26(29)21(17)22(28)24(20)36-10-2)19-13-11-12-18(30(7)8)23(19)37-38(33,34)25(16(3)32)27(4,5)6/h11-14,25,29H,9-10,15H2,1-8H3