16273614 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 16 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 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 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 17 19 20 20 21 22 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 30 30 31 3 4 10 26 15 11 12 15 13 14 19 18 20 22 18 21 19 30 56 57 13 32 33 14 34 35 36 37 38 39 16 17 40 41 18 42 43 25 21 23 24 28 44 45 27 46 26 47 29 48 27 49 50 51 52 31 53 31 54 55 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 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 1 2 1 2 1 1 1 1 1 1 1 1 2 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 3.403 10.5309 2.903 3.903 10.5309 11.5309 6.9473 6.9473 13.0309 2.5369 10.0309 11.5309 10.5309 12.0309 10.0309 9.0309 8.5309 7.5309 12.0309 6.001 6.001 7.2579 5.135 5.135 11.5309 4.269 4.269 8.2364 12.0309 13.5309 13.0309 9.5559 9.5559 12.1135 11.4232 9.9483 10.6385 12.5058 12.5058 8.4483 9.1385 9.1135 8.4232 7.2374 6.6441 5.135 5.135 10.9109 3.732 8.3643 8.8431 8.1086 11.7209 14.1509 13.3409 2 2.5369 1.0503 2.0504 1.9164 0.1843 0.3183 -1.4138 2.8551 1.2456 -2.2798 0.5504 -0.5477 0.3183 -1.4138 -0.5477 1.1843 1.1843 2.0504 2.0504 -2.2798 2.5504 1.5503 3.8056 3.0504 1.0503 -3.1458 1.5503 2.5504 4.0118 -4.0118 -3.1458 -4.0118 -0.1492 -0.9463 0.5304 0.9289 -1.6258 -2.0243 -0.9463 -0.1492 0.9723 0.5737 2.2624 2.6609 4.4253 3.893 3.6704 0.4304 -3.1458 2.8604 3.4052 4.1397 4.6185 -4.5488 -3.1458 -4.5488 0.8604 -0.0696 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 9 19 20 20 21 23 24 25 26 29 30 18 20 18 21 19 30 25 21 23 24 27 26 29 27 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 721 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001600000003C588000000000005801FC00001E04104000000808C1D7043FF1B70C1002A80137777470C2803D3112A009D8393874988868F2C0999194200C688602C8C8271400000000040000200000200008000040000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[3-oxo-3-[4-(2-pyridyl)piperazin-1-yl]propyl]benzimidazole-5-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl]-5-benzimidazolesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzimidazole-5-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzimidazole-5-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[3-oxidanylidene-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]benzimidazole-5-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-ethyl-2-[3-keto-3-[4-(2-pyridyl)piperazino]propyl]benzimidazole-5-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N6O3S/c1-2-27-18-7-6-16(31(22,29)30)15-17(18)24-20(27)8-9-21(28)26-13-11-25(12-14-26)19-5-3-4-10-23-19/h3-7,10,15H,2,8-9,11-14H2,1H3,(H2,22,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GUPKLUZXZQLQAR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.17870989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N6O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1CCC(=O)N3CCN(CC3)C4=CC=CC=N4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=C(C=C2)S(=O)(=O)N)N=C1CCC(=O)N3CCN(CC3)C4=CC=CC=N4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.17870989 31 0 0 0 0 0 0 0 1 -1