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

Systemtic Name: methyl 4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]amino]butanoate Openeye Name: methyl 4-[4-[[(3R,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]-2-nitro-anilino]butanoate CAS Name: 4-[4-[[(3R,5R)-3,5-dimethyl-1-piperidinyl]sulfonyl]-2-nitroanilino]butanoic acid methyl ester IUPAC Name: methyl 4-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitroanilino]butanoate Traditional Name: 4-[4-[(3R,5R)-3,5-dimethylpiperidino]sulfonyl-2-nitro-anilino]butyric acid methyl ester Formula: C18H27N3O6S MolecularWeight: 413.48848

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3O6S/c1-13-9-14(2)12-20(11-13)28(25,26)15-6-7-16(17(10-15)21(23)24)19-8-4-5-18(22)27-3/h6-7,10,13-14,19H,4-5,8-9,11-12H2,1-3H3/t13-,14-/m1/s1