methyl (2S)-4-(phenylsulfonyl)-1-piperidin-1-ium-4-ylcarbonyl-piperazine-2-carboxylate

Systemtic Name: methyl (2S)-4-(phenylsulfonyl)-1-piperidin-1-ium-4-ylcarbonyl-piperazine-2-carboxylate Openeye Name: methyl (2S)-4-(benzenesulfonyl)-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxylate CAS Name: (2S)-4-(benzenesulfonyl)-1-[oxo(4-piperidin-1-iumyl)methyl]-2-piperazinecarboxylic acid methyl ester IUPAC Name: methyl (2S)-4-(benzenesulfonyl)-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxylate Traditional Name: (2S)-4-besyl-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxylic acid methyl ester Formula: C18H26N3O5S+ MolecularWeight: 396.48114

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CN(CCN1C(=O)C2CC[NH2+]CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

COC(=O)[C@@H]1CN(CCN1C(=O)C2CC[NH2+]CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C18H25N3O5S/c1-26-18(23)16-13-20(27(24,25)15-5-3-2-4-6-15)11-12-21(16)17(22)14-7-9-19-10-8-14/h2-6,14,16,19H,7-13H2,1H3/p+1/t16-/m0/s1