methyl 2-[2-chloranyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonyl-phenoxy]ethanoate

Systemtic Name: methyl 2-[2-chloranyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonyl-phenoxy]ethanoate Openeye Name: methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-chloro-phenoxy]acetate CAS Name: 2-[2-chloro-4-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]phenoxy]acetic acid methyl ester IUPAC Name: methyl 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-chlorophenoxy]acetate Traditional Name: 2-[4-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-chloro-phenoxy]acetic acid methyl ester Formula: C20H24ClN2O5S+ MolecularWeight: 439.93296

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)COC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)Cl

Isomeric SMILES

COC(=O)COC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3)Cl

InChI

InChI=1S/C20H23ClN2O5S/c1-27-20(24)15-28-19-8-7-17(13-18(19)21)29(25,26)23-11-9-22(10-12-23)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14-15H2,1H3/p+1