[(1S,4S,5R,7S)-7-bromanyl-3-[(4-methoxyphenyl)methyl]-2-oxidanylidene-3-azabicyclo[2.2.1]heptan-5-yl] 4-methylbenzenesulfonate

Systemtic Name: [(1S,4S,5R,7S)-7-bromanyl-3-[(4-methoxyphenyl)methyl]-2-oxidanylidene-3-azabicyclo[2.2.1]heptan-5-yl] 4-methylbenzenesulfonate Openeye Name: [(1S,4S,5R,7S)-7-bromo-3-[(4-methoxyphenyl)methyl]-2-oxo-3-azabicyclo[2.2.1]heptan-5-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1S,4S,5R,7S)-7-bromo-3-[(4-methoxyphenyl)methyl]-2-oxo-3-azabicyclo[2.2.1]heptan-5-yl] ester IUPAC Name: [(1S,4S,5R,7S)-7-bromo-3-[(4-methoxyphenyl)methyl]-2-oxo-3-azabicyclo[2.2.1]heptan-5-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,4S,5R,7S)-7-bromo-2-keto-3-p-anisyl-3-azabicyclo[2.2.1]heptan-5-yl] ester Formula: C21H22BrNO5S MolecularWeight: 480.37208

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CC3C(C2N(C3=O)CC4=CC=C(C=C4)OC)Br

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2C[C@@H]3[C@@H]([C@H]2N(C3=O)CC4=CC=C(C=C4)OC)Br

InChI

InChI=1S/C21H22BrNO5S/c1-13-3-9-16(10-4-13)29(25,26)28-18-11-17-19(22)20(18)23(21(17)24)12-14-5-7-15(27-2)8-6-14/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19+,20+/m1/s1