68060051 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 16 9 8 8 8 8 8 7 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 2 3 3 6 7 8 8 8 9 9 10 10 10 10 11 11 12 13 13 13 14 14 15 16 16 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 4 5 9 22 18 15 19 17 19 11 17 30 12 14 19 20 21 27 12 16 28 15 17 23 18 29 24 18 31 32 33 34 35 36 37 38 39 40 25 41 26 42 26 43 44 2 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3.732 7.1962 4.5981 4.232 3.232 7.1962 3.732 5.4641 4.5981 2.866 5.4641 4.5981 6.3301 5.4641 5.4641 6.3301 6.3301 6.3301 3.732 2 2.866 2.866 7.1962 5.4641 7.1962 6.3301 2.866 4.0611 5.4641 4.9272 6.8671 2.31 1.4631 1.69 2.246 2.866 3.486 2.556 2.3291 3.176 7.7331 4.9272 7.7331 6.3301 -2.817 -2.817 1.683 -3.683 -1.951 0.183 3.183 0.183 -2.317 1.683 -0.817 -1.317 1.683 -2.817 2.183 -1.317 0.683 -2.317 2.183 2.183 0.683 -3.317 2.183 3.183 3.183 3.683 2.303 -1.007 -3.437 0.493 -1.007 2.72 2.493 1.6461 0.683 0.063 0.683 -2.78 -3.627 -3.8539 1.873 3.493 3.493 4.303 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 11 13 13 14 15 16 23 24 25 12 14 12 16 15 23 18 24 18 25 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 616 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3900400000000000000000000000000000000000306000000000000000014000001F04100000000D0C81D808B2CF82C0040A880225D25870C20800252A10088819066CC80C2636E4B59B863B6CE6F411C8E98798C8208E00000000200800000000000040100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(3-fluoro-5-methylsulfonyl-phenyl)carbamoyl]phenyl] 2-methylpropanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropanoic acid [2-[(3-fluoro-5-methylsulfonylanilino)-oxomethyl]phenyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(3-fluoro-5-methylsulfonylphenyl)carbamoyl]phenyl] 2-methylpropanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(3-fluoro-5-methylsulfonylphenyl)carbamoyl]phenyl] 2-methylpropanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(3-fluoranyl-5-methylsulfonyl-phenyl)carbamoyl]phenyl] 2-methylpropanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-methylpropionic acid [2-[(3-fluoro-5-mesyl-phenyl)carbamoyl]phenyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H18FNO5S/c1-11(2)18(22)25-16-7-5-4-6-15(16)17(21)20-13-8-12(19)9-14(10-13)26(3,23)24/h4-11H,1-3H3,(H,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZHSRNPTUMLEXAK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.08897201 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H18FNO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)OC1=CC=CC=C1C(=O)NC2=CC(=CC(=C2)S(=O)(=O)C)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C(=O)OC1=CC=CC=C1C(=O)NC2=CC(=CC(=C2)S(=O)(=O)C)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 97.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.08897201 26 0 0 0 0 0 0 0 1 -1