ethyl 4-[4-[(2R)-3-(4-cyanophenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(2R)-3-(4-cyanophenoxy)-2-oxidanyl-propyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(2R)-3-(4-cyanophenoxy)-2-hydroxy-propyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(2R)-3-(4-cyanophenoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(2R)-3-(4-cyanophenoxy)-2-hydroxy-propyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C23H28N3O6S+ MolecularWeight: 474.54992

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(COC3=CC=C(C=C3)C#N)O

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C[C@H](COC3=CC=C(C=C3)C#N)O

InChI

InChI=1S/C23H27N3O6S/c1-2-31-23(28)19-5-9-22(10-6-19)33(29,30)26-13-11-25(12-14-26)16-20(27)17-32-21-7-3-18(15-24)4-8-21/h3-10,20,27H,2,11-14,16-17H2,1H3/p+1/t20-/m1/s1