24982336 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 17 16 9 9 9 8 8 8 8 8 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 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 2 2 2 3 4 5 6 6 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 25 25 25 27 27 27 28 28 28 30 30 31 31 32 32 33 33 34 35 34 7 8 11 19 36 36 36 17 18 26 29 15 16 22 26 49 25 27 28 29 30 57 17 37 38 18 39 40 41 42 43 44 20 21 22 45 23 46 24 24 47 48 26 50 51 29 52 53 54 55 56 31 33 32 58 34 36 35 59 35 60 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 49 50 51 52 53 54 55 56 57 58 59 60 2 9.7942 3.732 4.732 2.732 12.3923 9.2942 10.2942 6.3301 4.5981 10.6603 8.0622 6.3301 5.4641 11.5263 10.6603 12.3923 11.5263 8.9282 8.9282 8.0622 8.0622 7.1962 7.1962 7.1962 7.1962 6.3301 5.4641 5.4641 4.5981 4.5981 3.732 3.732 2.866 2.866 3.732 11.9248 11.1278 10.0497 10.4482 13.0029 12.6044 11.1278 11.9248 9.4651 8.0622 6.6592 6.6592 8.5991 7.8067 7.4082 6.9407 6.5422 5.1541 4.9272 5.7741 6.001 5.135 3.732 2.3291 4.75 -4.75 6.75 5.75 5.75 -6.25 -5.616 -3.884 -1.75 1.25 -5.25 -1.75 0.25 2.75 -4.75 -6.25 -5.25 -6.75 -4.25 -3.25 -4.75 -2.75 -4.25 -3.25 -0.25 -1.25 1.25 -0.25 1.75 3.25 4.25 4.75 2.75 4.25 3.25 5.75 -4.275 -4.275 -6.1423 -6.8326 -5.3577 -4.6674 -7.225 -7.225 -2.94 -5.37 -4.56 -2.94 -1.44 -0.3577 0.3326 1.1423 1.8326 0.2869 -0.56 -0.7869 3.06 4.56 2.13 2.94 8 8 8 8 8 8 8 8 8 8 8 8 19 19 20 21 22 23 30 30 31 32 33 34 20 21 22 23 24 24 31 33 32 34 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 867 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB9804400000000000000000000000000000000003C6080000000000000014000001F06104000000C0AE1D83632C183C00402880225525070C200102107000888188866880A6022C193B197200C609400D8C8071080000E00004040200100000000808040020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxo-ethyl]-methyl-amino]-N-(3-morpholinosulfonylphenyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-[3-(4-morpholinylsulfonyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-<I>N</I>-(3-morpholin-4-ylsulfonylphenyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylamino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[[4-chloranyl-3-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethyl]-methyl-amino]-N-(3-morpholin-4-ylsulfonylphenyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[2-[4-chloro-3-(trifluoromethyl)anilino]-2-keto-ethyl]-methyl-amino]-N-(3-morpholinosulfonylphenyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24ClF3N4O5S/c1-29(14-21(32)28-16-5-6-19(23)18(12-16)22(24,25)26)13-20(31)27-15-3-2-4-17(11-15)36(33,34)30-7-9-35-10-8-30/h2-6,11-12H,7-10,13-14H2,1H3,(H,27,31)(H,28,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MSZVLFGOMWHHBO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.1108032 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24ClF3N4O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 549.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)CC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC(=O)NC1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)CC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.1108032 36 0 0 0 0 0 0 0 1 -1