[(1S)-1-cyanoethyl] 2-chloranyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-benzoate

Systemtic Name: [(1S)-1-cyanoethyl] 2-chloranyl-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-benzoate Openeye Name: [(1S)-1-cyanoethyl] 2-chloro-5-[[(3R,5R)-3,5-dimethyl-1-piperidyl]sulfonyl]benzoate CAS Name: 2-chloro-5-[[(3R,5R)-3,5-dimethyl-1-piperidinyl]sulfonyl]benzoic acid [(1S)-1-cyanoethyl] ester IUPAC Name: [(1S)-1-cyanoethyl] 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate Traditional Name: 2-chloro-5-[(3R,5R)-3,5-dimethylpiperidino]sulfonyl-benzoic acid [(1S)-1-cyanoethyl] ester Formula: C17H21ClN2O4S MolecularWeight: 384.87764

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)OC(C)C#N)C

Isomeric SMILES

C[C@@H]1C[C@H](CN(C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)C(=O)O[C@@H](C)C#N)C

InChI

InChI=1S/C17H21ClN2O4S/c1-11-6-12(2)10-20(9-11)25(22,23)14-4-5-16(18)15(7-14)17(21)24-13(3)8-19/h4-5,7,11-13H,6,9-10H2,1-3H3/t11-,12-,13+/m1/s1