(2-bromanyl-6-ethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 4-methylbenzenesulfonate

Systemtic Name: (2-bromanyl-6-ethoxy-4-piperidin-1-ylcarbothioyl-phenyl) 4-methylbenzenesulfonate Openeye Name: [2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [2-bromo-6-ethoxy-4-[1-piperidinyl(sulfanylidene)methyl]phenyl] ester IUPAC Name: [2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenyl] ester Formula: C21H24BrNO4S2 MolecularWeight: 498.45356

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C(=CC(=C1)C(=S)N2CCCCC2)Br)OS(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCOC1=C(C(=CC(=C1)C(=S)N2CCCCC2)Br)OS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C21H24BrNO4S2/c1-3-26-19-14-16(21(28)23-11-5-4-6-12-23)13-18(22)20(19)27-29(24,25)17-9-7-15(2)8-10-17/h7-10,13-14H,3-6,11-12H2,1-2H3