70139325 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 17 16 16 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 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 1 1 1 1 1 17 -1 24 1 1 2 2 2 2 3 3 3 3 4 5 6 11 11 12 12 13 13 14 15 16 17 18 19 19 20 20 21 22 22 23 23 23 24 25 25 26 26 27 27 27 28 28 28 29 29 29 30 30 31 32 34 34 34 35 35 36 38 38 39 39 39 40 40 40 41 42 42 43 44 48 48 48 49 50 51 51 51 52 53 53 53 54 54 54 41 7 8 21 28 9 10 21 22 47 47 47 30 38 34 37 45 48 33 37 45 24 24 49 53 50 54 27 33 61 33 46 66 31 46 49 46 50 55 56 57 58 59 60 31 32 37 32 35 36 62 40 45 63 36 64 65 41 42 43 44 47 67 68 69 43 44 70 71 72 51 73 74 52 52 75 76 77 78 79 80 81 82 83 84 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 34 12 40 45 63 3 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 18.6623 9.1972 7.4651 16.9303 17.9303 15.9303 9.6972 8.6972 7.9651 6.9651 16.9303 16.0643 16.9303 5.7331 14.3322 17.7963 12.6002 13.4662 1.403 3.135 8.3312 6.5991 4.8671 13.4662 3.135 4.001 8.3312 10.0632 15.1982 16.0643 14.3322 16.0643 5.7331 16.0643 15.1982 14.3322 15.1982 16.9303 16.9303 15.1982 17.7963 16.0643 17.7963 16.0643 16.9303 4.001 16.9303 17.7963 2.269 3.135 17.7963 2.269 0.5369 2.269 8.9512 8.3312 7.7112 9.7532 10.6002 10.3732 6.5991 16.6012 16.6012 15.1982 13.7953 4.8671 15.5082 14.6613 14.8882 15.5273 18.3332 15.5273 18.0084 18.4069 18.4163 17.7963 17.1763 1.732 0.8469 0 0.2269 2.579 1.732 1.959 4 5.3515 5.3515 0 1 1 6.2176 4.4855 4.4855 6.2176 5 8.5 11 6.3515 8.5 9.5 6.5 8 4.8515 7.8515 5.8515 4.8515 4.8515 7 4.8515 6.3515 6.8515 4.8515 7 5.5 6.5 6.5 5.3515 9.5 5 5.5 8 4 2 10 3.5 3.5 2.5 2.5 10 5.3515 1 11.5 5.3515 6.8515 12.5 6.3515 5.3515 8.3515 6.8515 7.4715 6.8515 4.3146 4.5415 5.3885 4.2315 6.81 9.19 4.38 5.19 4.2315 10.5369 10.31 9.4631 3.81 2.19 2.19 10.9174 11.6077 12.5 13.12 12.5 6.6615 5.8885 5.6615 4.8146 8.8885 8.6615 7.8146 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 25 25 26 26 29 29 30 30 31 34 35 38 38 39 39 41 42 49 50 46 49 46 50 31 32 32 35 36 40 36 41 42 43 44 43 44 52 52 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BBD806400000000000000000000000000000000003C608000000000000001D000001F06144000000C1EA19A36B3DE96D85402A90224F27F728288292527E0299821766FDA8D2F3BC5FFDF863DA8EFC11F4AE9E7FAC8308E20400120000208004080024000041000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea;(2-ethoxy-1-methyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester;1-(4,6-dimethoxy-2-pyrimidinyl)-3-[methyl(methylsulfonyl)sulfamoyl]urea IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea;(1-ethoxy-1-oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea;(1-ethoxy-1-oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester;1-(4,6-dimethoxypyrimidin-2-yl)-3-[mesyl(methyl)sulfamoyl]urea InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H15ClF3NO7.C9H15N5O7S2/c1-3-29-17(25)10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23;1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h4-10H,3H2,1-2H3;5H,1-4H3,(H2,10,11,12,13,15) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LTJFHTWBIXRFFD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 830.0902042 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H30ClF3N6O14S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 831.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-].CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 281 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 830.0902042 54 1 0 1 0 0 0 0 2 -1