ethyl 1-[(2S)-2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[(2S)-2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate Openeye Name: ethyl 1-[(2S)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]propanoyl]piperidine-4-carboxylate CAS Name: 1-[(2S)-2-[[5-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-pyridinyl]thio]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(2S)-2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate Traditional Name: 1-[(2S)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]propanoyl]isonipecotic acid ethyl ester Formula: C21H33N4O5S2+ MolecularWeight: 485.64052

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C(=O)C(C)SC2=NC=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C(=O)[C@H](C)SC2=NC=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C

InChI

InChI=1S/C21H32N4O5S2/c1-4-30-21(27)17-7-9-24(10-8-17)20(26)16(2)31-19-6-5-18(15-22-19)32(28,29)25-13-11-23(3)12-14-25/h5-6,15-17H,4,7-14H2,1-3H3/p+1/t16-/m0/s1