56593316 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 49 50 51 52 53 54 55 56 16 9 9 9 8 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 8 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 17 17 19 19 19 20 20 21 22 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 32 32 33 33 34 35 35 35 6 7 12 24 24 24 24 21 27 18 23 13 18 38 16 23 40 14 17 14 20 36 16 18 25 26 22 37 21 23 29 22 39 32 41 30 42 31 43 28 44 45 35 46 47 33 48 31 49 50 34 51 34 52 53 54 55 56 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 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 49 50 51 52 53 54 55 56 6.3301 6.3301 7.3301 5.3301 4.5981 7.3301 5.3301 5.4641 3.732 4.5981 4.5981 6.3301 5.4641 5.4641 3.732 3.732 7.1962 4.5981 5.4641 6.3301 5.4641 7.1962 4.5981 6.3301 2.866 2.866 4.5981 3.732 6.3301 2 2 6.3301 7.1962 7.1962 3.732 4.9272 7.7331 4.0611 6.3301 5.135 7.7331 2.866 2.866 4.8101 5.2087 3.52 3.1215 6.3301 1.4631 1.4631 6.3301 7.7331 7.7331 3.112 3.732 4.352 4.75 6.75 5.75 5.75 -4.25 4.75 4.75 0.25 -2.75 1.75 -1.25 3.75 2.25 3.25 0.25 -0.75 3.25 0.75 -2.75 1.75 -3.75 2.25 -2.25 5.75 0.75 -1.25 -5.25 -5.75 -2.25 0.25 -0.75 -4.25 -2.75 -3.75 -6.75 3.56 3.56 2.06 1.13 -0.94 1.94 1.37 -1.87 -5.8326 -5.1423 -5.1674 -5.8577 -1.63 0.56 -1.06 -4.87 -2.44 -4.06 -6.75 -7.37 -6.75 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 15 15 16 17 19 19 20 21 25 26 29 30 32 33 14 17 14 20 16 25 26 22 21 29 22 32 30 31 33 31 34 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 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 00000371E07B39804000000000000000000000000000000000003060C0000000000000015000001F04100000000C0CA1D81232C782C0040A880225525070C20800252A10088819066CC80C263EE4F59B8639ECE6F411C8E9C798C8208E00000000200A00000000000040140000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-propoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[oxo-(2-propoxyphenyl)methyl]amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-propoxybenzoyl)amino]-<I>N</I>-[3-(trifluoromethylsulfonyl)phenyl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-propoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-propoxyphenyl)carbonylamino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2-propoxybenzoyl)amino]-N-(3-triflylphenyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H21F3N2O5S/c1-2-14-34-21-13-6-4-11-19(21)23(31)29-20-12-5-3-10-18(20)22(30)28-16-8-7-9-17(15-16)35(32,33)24(25,26)27/h3-13,15H,2,14H2,1H3,(H,28,30)(H,29,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CRPYCUOWNPLURT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.11232743 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H21F3N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.11232743 35 0 0 0 0 0 0 0 1 -1