[2-[(3,4-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-fluoranyl-3-piperidin-1-ylsulfonyl-benzoate

Systemtic Name: [2-[(3,4-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 4-fluoranyl-3-piperidin-1-ylsulfonyl-benzoate Openeye Name: [2-(3,4-dimethylanilino)-2-oxo-ethyl] 4-fluoro-3-(1-piperidylsulfonyl)benzoate CAS Name: 4-fluoro-3-(1-piperidinylsulfonyl)benzoic acid [2-(3,4-dimethylanilino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dimethylanilino)-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate Traditional Name: 4-fluoro-3-piperidinosulfonyl-benzoic acid [2-(3,4-dimethylanilino)-2-keto-ethyl] ester Formula: C22H25FN2O5S MolecularWeight: 448.507703

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)F)S(=O)(=O)N3CCCCC3)C

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)COC(=O)C2=CC(=C(C=C2)F)S(=O)(=O)N3CCCCC3)C

InChI

InChI=1S/C22H25FN2O5S/c1-15-6-8-18(12-16(15)2)24-21(26)14-30-22(27)17-7-9-19(23)20(13-17)31(28,29)25-10-4-3-5-11-25/h6-9,12-13H,3-5,10-11,14H2,1-2H3,(H,24,26)