11786594 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 16 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 7 8 9 9 9 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 28 28 29 29 30 30 31 31 32 33 33 35 36 36 37 37 38 38 38 39 39 40 40 40 41 5 6 10 38 20 21 26 28 27 40 32 34 14 15 19 24 65 25 32 66 13 16 17 18 22 23 20 42 43 21 44 45 46 47 48 49 50 51 52 53 54 26 55 56 57 58 59 60 24 61 25 62 27 27 63 64 29 33 30 36 31 37 34 35 34 35 67 68 39 69 41 70 71 72 73 41 74 76 77 78 75 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 3.732 3.732 7.1962 6.3301 4.232 3.232 5.4641 8.0622 5.4641 4.5981 6.3301 2.866 3.732 4.5981 5.4641 2 2.366 3.366 6.3301 3.732 4.5981 3.732 4.5981 4.5981 5.4641 6.3301 5.4641 7.1962 8.0622 8.0622 7.1962 6.3301 6.3301 7.1962 6.3301 8.9561 8.9561 2.866 9.8622 6.3301 9.8622 4.1996 4.9966 6.0747 5.6762 2.31 1.4631 1.69 1.8291 2.056 2.903 3.903 3.676 2.8291 6.9407 6.5422 3.1215 3.52 4.9966 4.1996 3.1951 4.5981 5.7196 6.1181 5.135 6.8671 5.7932 5.7932 8.949 8.949 2.556 2.3291 3.176 10.3979 10.3979 5.7101 6.3301 6.9501 -5.817 6.183 3.183 -4.317 -6.683 -4.951 -0.817 -1.317 5.183 -5.317 -2.317 -2.317 -2.817 4.683 6.183 -1.817 -3.183 -1.451 4.683 5.183 6.683 -3.817 -2.317 -4.317 -2.817 3.683 -3.817 2.183 1.683 0.683 0.183 -1.317 1.683 -0.817 0.683 2.2177 0.1484 -6.317 1.7038 -5.317 0.6622 4.2081 4.2081 6.0754 6.7656 -1.28 -1.507 -2.3539 -2.873 -3.72 -3.493 -1.761 -0.914 -1.141 4.5754 5.2656 5.2907 4.6004 7.158 7.158 -4.127 -1.697 3.7907 3.1004 -5.627 -2.627 1.993 0.373 2.8376 -0.4716 -5.78 -6.627 -6.8539 2.0159 0.3501 -5.317 -5.937 -5.317 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 22 23 24 25 28 28 29 29 30 30 31 33 36 37 39 22 23 24 25 27 27 29 33 30 36 31 37 35 35 39 41 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 989 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B38004000000000000000000000000000000000003C60C1000000000000C15400001E04104000000E0CE19806B2C6C3C004028802A55250708208002522000888018F6CC80E2632C4F5FB873928E4D411D8E98798CCF0CFA0000340041810004000068008302000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]-2-[4-(2-morpholinoethoxy)-1-naphthyl]-2-oxo-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-[2-(4-morpholinyl)ethoxy]-1-naphthalenyl]-2-oxoacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[5-<I>tert</I>-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxoacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-tert-butyl-2-methoxy-3-(methylsulfonylamino)phenyl]-2-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]-2-oxidanylidene-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxy-phenyl]-2-keto-2-[4-(2-morpholinoethoxy)-1-naphthyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H37N3O7S/c1-30(2,3)20-18-24(28(38-4)25(19-20)32-41(5,36)37)31-29(35)27(34)23-10-11-26(22-9-7-6-8-21(22)23)40-17-14-33-12-15-39-16-13-33/h6-11,18-19,32H,12-17H2,1-5H3,(H,31,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UUROSJLZNDSXRF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 583.23522170 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H37N3O7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 583.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C3=CC=CC=C32)OCCN4CCOCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)C1=CC(=C(C(=C1)NS(=O)(=O)C)OC)NC(=O)C(=O)C2=CC=C(C3=CC=CC=C32)OCCN4CCOCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 583.23522170 41 0 0 0 0 0 0 0 1 -1