[(2S,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-piperidin-3-yl] 4-bromanylbenzoate

Systemtic Name: [(2S,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-piperidin-3-yl] 4-bromanylbenzoate Openeye Name: [(2S,3R)-2-ethynyl-1-(p-tolylsulfonyl)-3-piperidyl] 4-bromobenzoate CAS Name: 4-bromobenzoic acid [(2S,3R)-2-ethynyl-1-(4-methylphenyl)sulfonyl-3-piperidinyl] ester IUPAC Name: [(2S,3R)-2-ethynyl-1-(4-methylphenyl)sulfonylpiperidin-3-yl] 4-bromobenzoate Traditional Name: 4-bromobenzoic acid [(2S,3R)-2-ethynyl-1-tosyl-3-piperidyl] ester Formula: C21H20BrNO4S MolecularWeight: 462.3568

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC(C2C#C)OC(=O)C3=CC=C(C=C3)Br

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]([C@@H]2C#C)OC(=O)C3=CC=C(C=C3)Br

InChI

InChI=1S/C21H20BrNO4S/c1-3-19-20(27-21(24)16-8-10-17(22)11-9-16)5-4-14-23(19)28(25,26)18-12-6-15(2)7-13-18/h1,6-13,19-20H,4-5,14H2,2H3/t19-,20+/m0/s1