3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-phenoxy]benzenecarbonitrile

Systemtic Name: 3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitro-phenoxy]benzenecarbonitrile Openeye Name: 3-[4-[[(3R,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]-2-nitro-phenoxy]benzonitrile CAS Name: 3-[4-[[(3R,5R)-3,5-dimethyl-1-piperidinyl]sulfonyl]-2-nitrophenoxy]benzonitrile IUPAC Name: 3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenoxy]benzonitrile Traditional Name: 3-[4-[(3R,5R)-3,5-dimethylpiperidino]sulfonyl-2-nitro-phenoxy]benzonitrile Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=CC(=C3)C#N)[N+](=O)[O-])C

Isomeric SMILES

C[C@@H]1C[C@H](CN(C1)S(=O)(=O)C2=CC(=C(C=C2)OC3=CC=CC(=C3)C#N)[N+](=O)[O-])C

InChI

InChI=1S/C20H21N3O5S/c1-14-8-15(2)13-22(12-14)29(26,27)18-6-7-20(19(10-18)23(24)25)28-17-5-3-4-16(9-17)11-21/h3-7,9-10,14-15H,8,12-13H2,1-2H3/t14-,15-/m1/s1