[1-[(3-fluoranyl-4-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [1-[(3-fluoranyl-4-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-(3-fluoro-4-methyl-anilino)-1-methyl-2-oxo-ethyl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-esyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-(3-fluoro-4-methyl-anilino)-2-keto-1-methyl-ethyl] ester Formula: C22H25FN2O5S MolecularWeight: 448.507703

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)OC(C)C(=O)NC3=CC(=C(C=C3)C)F

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)OC(C)C(=O)NC3=CC(=C(C=C3)C)F

InChI

InChI=1S/C22H25FN2O5S/c1-4-31(28,29)25-13-17-8-6-5-7-16(17)11-20(25)22(27)30-15(3)21(26)24-18-10-9-14(2)19(23)12-18/h5-10,12,15,20H,4,11,13H2,1-3H3,(H,24,26)/t15?,20-/m0/s1