[(3R,4R)-4-bromanyl-1-(4-methylphenyl)sulfonyl-azepan-3-yl] benzoate

Systemtic Name: [(3R,4R)-4-bromanyl-1-(4-methylphenyl)sulfonyl-azepan-3-yl] benzoate Openeye Name: [(3R,4R)-4-bromo-1-(p-tolylsulfonyl)azepan-3-yl] benzoate CAS Name: benzoic acid [(3R,4R)-4-bromo-1-(4-methylphenyl)sulfonyl-3-azepanyl] ester IUPAC Name: [(3R,4R)-4-bromo-1-(4-methylphenyl)sulfonylazepan-3-yl] benzoate Traditional Name: benzoic acid [(3R,4R)-4-bromo-1-tosyl-azepan-3-yl] ester Formula: C20H22BrNO4S MolecularWeight: 452.36198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC(C(C2)OC(=O)C3=CC=CC=C3)Br

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]([C@@H](C2)OC(=O)C3=CC=CC=C3)Br

InChI

InChI=1S/C20H22BrNO4S/c1-15-9-11-17(12-10-15)27(24,25)22-13-5-8-18(21)19(14-22)26-20(23)16-6-3-2-4-7-16/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3/t18-,19-/m1/s1