ethyl 4-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(1R)-1-phenylethyl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(1R)-1-phenylethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C21H27N2O4S+ MolecularWeight: 403.51508

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O4S/c1-3-27-21(24)19-9-11-20(12-10-19)28(25,26)23-15-13-22(14-16-23)17(2)18-7-5-4-6-8-18/h4-12,17H,3,13-16H2,1-2H3/p+1/t17-/m1/s1