methyl 3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]sulfanylpropanoate

Systemtic Name: methyl 3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]sulfanylpropanoate Openeye Name: methyl 3-[4-[[(3R,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]-2-nitro-phenyl]sulfanylpropanoate CAS Name: 3-[[4-[[(3R,5R)-3,5-dimethyl-1-piperidinyl]sulfonyl]-2-nitrophenyl]thio]propanoic acid methyl ester IUPAC Name: methyl 3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]sulfanylpropanoate Traditional Name: 3-[[4-[(3R,5R)-3,5-dimethylpiperidino]sulfonyl-2-nitro-phenyl]thio]propionic acid methyl ester Formula: C17H24N2O6S2 MolecularWeight: 416.51226

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)SCCC(=O)OC)[N+](=O)[O-])C

Isomeric SMILES

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

InChI

InChI=1S/C17H24N2O6S2/c1-12-8-13(2)11-18(10-12)27(23,24)14-4-5-16(15(9-14)19(21)22)26-7-6-17(20)25-3/h4-5,9,12-13H,6-8,10-11H2,1-3H3/t12-,13-/m1/s1