34187899 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 16 9 8 8 8 8 7 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 2 3 3 6 7 7 7 8 8 9 9 10 11 11 12 12 12 13 14 16 16 16 17 18 18 19 19 20 20 21 22 22 22 23 23 23 4 5 8 16 13 17 22 15 9 15 26 10 11 10 13 24 14 25 15 17 18 14 27 28 29 30 19 20 31 21 32 21 33 34 23 35 36 37 38 39 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 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 2.866 6.3301 5.4641 3.366 2.366 2.866 4.5981 3.732 4.5981 3.732 4.5981 3.732 5.4641 5.4641 3.732 2 4.5981 2.866 4.5981 2.866 3.732 6.3301 7.1962 3.1951 4.5981 5.135 6.001 1.69 1.4631 2.31 2.3291 5.135 2.3291 3.732 6.7287 5.9316 6.8862 7.7331 7.5062 -2.817 -0.817 1.683 -3.683 -1.951 0.183 0.183 -2.317 -0.817 -1.317 -2.817 1.683 -1.317 -2.317 0.683 -3.317 2.183 2.183 3.183 3.183 3.683 2.183 1.683 -1.007 -3.437 0.493 -2.627 -2.78 -3.627 -3.8539 1.873 3.493 3.493 4.303 2.658 2.658 1.1461 1.373 2.22 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 12 12 13 17 18 19 20 10 11 10 13 14 17 18 14 19 20 21 21 0 Compound Canonicalized 5 2009.05.18 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 505 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3900400000000000000000000000000000000000306000000000000000014000001F04100000000C0CA1D80AB2C782C0040A880225525070C20800252A10088819066CC80C2636E4B59B86396CE6F411C8E98798C8208E00000000200800000000000040100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(2-fluoro-5-methylsulfonyl-phenyl)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(2-fluoro-5-methylsulfonylphenyl)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-<I>N</I>-(2-fluoro-5-methylsulfonylphenyl)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(2-fluoro-5-methylsulfonylphenyl)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(2-fluoranyl-5-methylsulfonyl-phenyl)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-ethoxy-N-(2-fluoro-5-mesyl-phenyl)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H16FNO4S/c1-3-22-15-7-5-4-6-12(15)16(19)18-14-10-11(23(2,20)21)8-9-13(14)17/h4-10H,3H2,1-2H3,(H,18,19) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GESPRACQJMOFMB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.07840733 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H16FNO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)S(=O)(=O)C)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)S(=O)(=O)C)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 80.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.07840733 23 0 0 0 0 0 0 0 1 -1