[4-(2,5-dimethyl-3-morpholin-4-ylcarbothioyl-pyrrol-1-yl)phenyl] 4-bromanylbenzenesulfonate

Systemtic Name: [4-(2,5-dimethyl-3-morpholin-4-ylcarbothioyl-pyrrol-1-yl)phenyl] 4-bromanylbenzenesulfonate Openeye Name: [4-[2,5-dimethyl-3-(morpholine-4-carbothioyl)pyrrol-1-yl]phenyl] 4-bromobenzenesulfonate CAS Name: 4-bromobenzenesulfonic acid [4-[2,5-dimethyl-3-[4-morpholinyl(sulfanylidene)methyl]-1-pyrrolyl]phenyl] ester IUPAC Name: [4-[2,5-dimethyl-3-(morpholine-4-carbothioyl)pyrrol-1-yl]phenyl] 4-bromobenzenesulfonate Traditional Name: 4-bromobenzenesulfonic acid [4-[2,5-dimethyl-3-(morpholine-4-carbothioyl)pyrrol-1-yl]phenyl] ester Formula: C23H23BrN2O4S2 MolecularWeight: 535.47372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)Br)C)C(=S)N4CCOCC4

Isomeric SMILES

CC1=CC(=C(N1C2=CC=C(C=C2)OS(=O)(=O)C3=CC=C(C=C3)Br)C)C(=S)N4CCOCC4

InChI

InChI=1S/C23H23BrN2O4S2/c1-16-15-22(23(31)25-11-13-29-14-12-25)17(2)26(16)19-5-7-20(8-6-19)30-32(27,28)21-9-3-18(24)4-10-21/h3-10,15H,11-14H2,1-2H3