methyl 4-[4-[2-[[(2S)-butan-2-yl]amino]-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]sulfonylbenzoate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)NC(=O)C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)OC

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3O5S/c1-4-14(2)19-17(22)13-20-9-11-21(12-10-20)27(24,25)16-7-5-15(6-8-16)18(23)26-3/h5-8,14H,4,9-13H2,1-3H3,(H,19,22)/p+1/t14-/m0/s1