methyl 3-[2-(4-chlorophenyl)sulfanylethanoylamino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate

Systemtic Name: methyl 3-[2-(4-chlorophenyl)sulfanylethanoylamino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate Openeye Name: methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate CAS Name: 3-[[2-[(4-chlorophenyl)thio]-1-oxoethyl]amino]-4-(4-ethyl-1-piperazin-4-iumyl)benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoate Traditional Name: 3-[[2-[(4-chlorophenyl)thio]acetyl]amino]-4-(4-ethylpiperazin-4-ium-1-yl)benzoic acid methyl ester Formula: C22H27ClN3O3S+ MolecularWeight: 448.98608

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)CSC3=CC=C(C=C3)Cl

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)C(=O)OC)NC(=O)CSC3=CC=C(C=C3)Cl

InChI

InChI=1S/C22H26ClN3O3S/c1-3-25-10-12-26(13-11-25)20-9-4-16(22(28)29-2)14-19(20)24-21(27)15-30-18-7-5-17(23)6-8-18/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,27)/p+1