methyl (2R)-2-(4-chlorophenyl)-2-[4-(2-methylsulfanylphenyl)carbonylpiperazin-1-ium-1-yl]ethanoate

Systemtic Name: methyl (2R)-2-(4-chlorophenyl)-2-[4-(2-methylsulfanylphenyl)carbonylpiperazin-1-ium-1-yl]ethanoate Openeye Name: methyl (2R)-2-(4-chlorophenyl)-2-[4-(2-methylsulfanylbenzoyl)piperazin-1-ium-1-yl]acetate CAS Name: (2R)-2-(4-chlorophenyl)-2-[4-[[2-(methylthio)phenyl]-oxomethyl]-1-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl (2R)-2-(4-chlorophenyl)-2-[4-(2-methylsulfanylbenzoyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2R)-2-(4-chlorophenyl)-2-[4-[2-(methylthio)benzoyl]piperazin-1-ium-1-yl]acetic acid methyl ester Formula: C21H24ClN2O3S+ MolecularWeight: 419.94486

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C1=CC=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SC

Isomeric SMILES

COC(=O)[C@@H](C1=CC=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)C3=CC=CC=C3SC

InChI

InChI=1S/C21H23ClN2O3S/c1-27-21(26)19(15-7-9-16(22)10-8-15)23-11-13-24(14-12-23)20(25)17-5-3-4-6-18(17)28-2/h3-10,19H,11-14H2,1-2H3/p+1/t19-/m1/s1