[(1S,2S,3R)-3-[bis(phenylmethyl)amino]-2-oxidanyl-cycloheptyl] 4-methylbenzenesulfonate

Systemtic Name: [(1S,2S,3R)-3-[bis(phenylmethyl)amino]-2-oxidanyl-cycloheptyl] 4-methylbenzenesulfonate Openeye Name: [(1S,2S,3R)-3-(dibenzylamino)-2-hydroxy-cycloheptyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1S,2S,3R)-3-[bis(phenylmethyl)amino]-2-hydroxycycloheptyl] ester IUPAC Name: [(1S,2S,3R)-3-(dibenzylamino)-2-hydroxycycloheptyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2S,3R)-3-(dibenzylamino)-2-hydroxy-cycloheptyl] ester Formula: C28H33NO4S MolecularWeight: 479.63092

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CCCCC(C2O)N(CC3=CC=CC=C3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CCCC[C@H]([C@@H]2O)N(CC3=CC=CC=C3)CC4=CC=CC=C4

InChI

InChI=1S/C28H33NO4S/c1-22-16-18-25(19-17-22)34(31,32)33-27-15-9-8-14-26(28(27)30)29(20-23-10-4-2-5-11-23)21-24-12-6-3-7-13-24/h2-7,10-13,16-19,26-28,30H,8-9,14-15,20-21H2,1H3/t26-,27+,28+/m1/s1