60227166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 23 23 24 24 25 26 27 27 28 28 29 29 30 31 21 31 26 31 31 11 16 13 22 12 13 32 22 23 41 11 13 14 15 17 19 18 33 20 34 22 35 36 21 37 20 38 24 39 40 25 26 27 25 42 43 28 29 44 30 45 30 46 47 48 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11.5263 4.5981 12.3923 10.6603 7.1962 8.0622 5.4641 9.7942 4.5981 8.9282 8.0622 9.7942 8.9282 9.7942 8.0622 6.3301 10.6603 9.7942 8.9282 8.9282 10.6603 5.4641 3.732 8.9282 9.7942 3.732 2.866 2.866 2 2 11.5263 10.3312 10.3312 7.5252 5.9316 6.7287 11.1972 10.3312 8.3913 8.9282 4.5981 8.3913 9.7942 2.866 2.866 1.4631 1.4631 12.0632 2.5 -0.5 4 4 -2 -0.5 -1 -0.5 -2.5 -2 -2.5 0.5 -1 -2.5 -3.5 -2.5 1 -3.5 1 -4 2 -2 -2 2 2.5 -1 -2.5 -0.5 -2 -1 3.5 -0.81 -2.19 -3.81 -2.975 -2.975 0.69 -3.81 0.69 -4.62 -3.12 2.31 3.12 -3.12 0.12 -2.31 -0.69 3.19 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 12 12 14 15 17 18 19 21 23 23 24 26 27 28 29 11 14 15 17 19 18 20 21 20 24 25 26 27 25 28 29 30 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31804000000000000000000000000000000000003060C0000000000000015000001F04100000000C0CA1D81AB0C782C00408880225525002820800252A10088819466CC80E2636E4B59F87396CE6F411D8E98798C8208E00000000200800000000000040100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(difluoromethylsulfanyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxo-ethoxy]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(difluoromethylthio)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[3-(difluoromethylsulfanyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(difluoromethylsulfanyl)phenyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[bis(fluoranyl)methylsulfanyl]phenyl]-2-[2-[(2-fluorophenyl)amino]-2-oxidanylidene-ethoxy]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-(difluoromethylthio)phenyl]-2-[2-(2-fluoroanilino)-2-keto-ethoxy]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H17F3N2O3S/c23-17-9-2-3-10-18(17)27-20(28)13-30-19-11-4-1-8-16(19)21(29)26-14-6-5-7-15(12-14)31-22(24)25/h1-12,22H,13H2,(H,26,29)(H,27,28) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GFYYUAILWORQMY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.09119807 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H17F3N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)NC2=CC(=CC=C2)SC(F)F)OCC(=O)NC3=CC=CC=C3F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C(=C1)C(=O)NC2=CC(=CC=C2)SC(F)F)OCC(=O)NC3=CC=CC=C3F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 92.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.09119807 31 0 0 0 0 0 0 0 1 -1