methyl 3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]sulfanylpropanoate

Systemtic Name: methyl 3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]sulfanylpropanoate Openeye Name: methyl 3-[4-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-2-nitro-phenyl]sulfanylpropanoate CAS Name: 3-[[4-[[(3S)-3-methyl-1-piperidinyl]sulfonyl]-2-nitrophenyl]thio]propanoic acid methyl ester IUPAC Name: methyl 3-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]sulfanylpropanoate Traditional Name: 3-[[4-[(3S)-3-methylpiperidino]sulfonyl-2-nitro-phenyl]thio]propionic acid methyl ester Formula: C16H22N2O6S2 MolecularWeight: 402.48568

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)SCCC(=O)OC)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)SCCC(=O)OC)[N+](=O)[O-]

InChI

InChI=1S/C16H22N2O6S2/c1-12-4-3-8-17(11-12)26(22,23)13-5-6-15(14(10-13)18(20)21)25-9-7-16(19)24-2/h5-6,10,12H,3-4,7-9,11H2,1-2H3/t12-/m0/s1