ethyl 4-[4-[(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzoate

Systemtic Name: ethyl 4-[4-[(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzoate Openeye Name: ethyl 4-[4-[(1S)-2-(ethylamino)-1-methyl-2-oxo-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate CAS Name: 4-[[4-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-piperazin-4-iumyl]sulfonyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]piperazin-4-ium-1-yl]sulfonylbenzoate Traditional Name: 4-[4-[(1S)-2-(ethylamino)-2-keto-1-methyl-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoic acid ethyl ester Formula: C18H28N3O5S+ MolecularWeight: 398.49702

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)C(C)[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC

Isomeric SMILES

CCNC(=O)[C@H](C)[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OCC

InChI

InChI=1S/C18H27N3O5S/c1-4-19-17(22)14(3)20-10-12-21(13-11-20)27(24,25)16-8-6-15(7-9-16)18(23)26-5-2/h6-9,14H,4-5,10-13H2,1-3H3,(H,19,22)/p+1/t14-/m0/s1