53383477 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 16 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 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 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 29 29 30 30 31 32 33 33 33 2 3 28 33 9 14 15 10 18 44 10 19 15 16 9 11 12 13 10 34 35 36 37 38 39 40 41 42 43 16 20 17 21 22 24 19 25 27 23 45 26 46 28 47 26 48 30 49 29 50 51 31 52 32 31 53 32 54 55 56 57 58 59 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 9 4 8 10 34 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 7.2234 8.2234 6.2234 4.9078 3.5618 4.7598 4.9078 6.1969 5.2184 4.5506 7.1754 5.9907 6.8648 3.9615 5.4914 3.9615 6.3574 3.1567 3.901 3.0955 3.0955 6.3574 2.2295 7.2234 2.2062 2.2295 3.6948 7.2234 2 8.0894 2.7443 8.0894 7.2234 5.6325 7.3033 7.7821 7.0476 6.5974 5.8628 5.384 6.4033 7.2788 7.3262 3.2518 3.0955 3.0955 5.8205 1.6926 7.2234 1.7448 1.6926 4.1563 1.4107 8.6264 2.6164 8.6264 6.6034 7.2234 7.8434 -3.6306 -3.6306 -3.6306 0.1741 1.7658 2.8407 -1.4354 1.3308 1.1246 1.8689 1.537 2.3093 0.5865 -0.1306 -0.6306 -1.1306 -1.1306 2.6736 3.3415 0.3694 -1.6306 -2.1306 -0.1306 -0.6306 2.9843 -1.1306 4.32 -2.6306 3.9628 -1.1306 4.6306 -2.1306 -4.6306 0.6631 0.9304 1.6649 2.1437 2.4372 2.916 2.1815 0.1725 0.1251 1.0006 1.2289 0.9894 -2.2506 -2.4407 0.1794 -0.0106 2.5702 -1.4406 4.734 4.1554 -0.8206 5.2373 -2.4407 -4.6306 -5.2506 -4.6306 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 5 6 6 7 7 9 14 14 16 17 17 18 18 19 20 21 22 23 24 25 27 28 29 30 14 15 10 18 10 19 15 16 8 16 20 21 22 24 19 25 27 23 26 28 26 30 29 31 32 31 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 791 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000400000000000000000000000000162C000003060C000000000005801FE00001C04100000000E28C15F04B3D1B7CD900AA00326626470C2802DA11AB009D9383874988868A2E09991942008689002C8C8271080000F00000080000000200000010000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-2,2-dimethyl-propyl]-2-(3-methylsulfonylphenyl)benzimidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(3-methylsulfonylphenyl)benzimidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1<I>H</I>-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(3-methylsulfonylphenyl)benzimidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(3-methylsulfonylphenyl)benzimidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-2,2-dimethyl-propyl]-2-(3-methylsulfonylphenyl)benzimidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1H-benzimidazol-2-yl)-2,2-dimethyl-propyl]-2-(3-mesylphenyl)benzimidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H26N4O2S/c1-26(2,3)23(24-27-19-12-5-6-13-20(19)28-24)30-22-15-8-7-14-21(22)29-25(30)17-10-9-11-18(16-17)33(4,31)32/h5-16,23H,1-4H3,(H,27,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZYHTZGGUWJPBML-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.17764726 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H26N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC(=CC=C5)S(=O)(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C(C1=NC2=CC=CC=C2N1)N3C4=CC=CC=C4N=C3C5=CC(=CC=C5)S(=O)(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 458.17764726 33 1 0 1 0 0 0 0 1 -1