3242913 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 16 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 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 4 4 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 29 31 31 31 33 33 33 34 34 34 2 3 8 18 22 29 30 32 33 32 14 15 23 24 30 26 27 32 13 14 16 35 13 15 17 36 37 38 39 40 41 42 43 44 45 46 47 48 19 20 21 49 28 50 22 25 28 26 51 52 27 53 54 29 31 55 56 57 58 59 30 60 61 62 34 63 64 65 66 67 2 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 11 13 14 16 35 3 1 12 13 15 17 36 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 5.4641 4.9641 5.9641 9.0084 11.092 13.592 12.092 4.5981 11.092 12.092 3.732 2.866 2.866 4.5981 3.732 3.732 2 6.3301 7.1962 6.3301 8.0622 8.0622 12.092 10.592 9.0084 12.592 11.092 7.1962 9.592 10.592 9.3191 12.592 14.092 15.092 4.269 2.866 2.654 2.2554 5.2087 4.8101 3.3335 4.1306 4.352 3.732 3.112 1.69 1.4631 2.31 7.1962 5.7932 12.6746 11.9843 10.1171 10.1171 13.067 13.067 10.5094 11.1997 7.1962 9.9084 9.5117 8.7297 13.5094 14.1997 15.092 15.712 15.092 1.1651 0.299 2.0311 -0.6397 1.0311 -3.299 -4.1651 1.6651 -0.701 -2.433 3.1651 1.6651 2.6651 2.6651 1.1651 4.1651 1.1651 0.6651 1.1651 -0.3349 0.6651 -0.3349 -0.701 -1.567 0.9698 -1.567 -2.433 -0.8349 0.1651 0.1651 1.9203 -3.299 -4.1651 -4.1651 3.4751 1.0451 3.2477 2.5574 2.5574 3.2477 0.6901 0.6901 4.1651 4.7851 4.1651 1.702 0.8551 0.6281 1.7851 -0.6449 -0.4889 -0.0904 -1.1685 -1.9655 -1.9655 -1.1685 -2.6451 -3.0436 -1.4549 1.7277 2.5096 2.1129 -4.3771 -4.7756 -4.7851 -4.1651 -3.5451 8 8 3 3 8 8 8 8 8 8 8 8 4 4 11 12 18 18 19 20 21 21 22 25 22 29 16 17 19 20 21 28 22 25 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 843 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 0 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 00000371F07B38004000000000000000000000000001200000003C588000000000004801F000001E04004000000D04E1D806320FC30004428802A1521872C20810242000088819CE0CC80E663284B53F9F3928E4C61198A98798DFE2EE80800080000800000100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[5-[(3,5-dimethyl-1-piperidyl)sulfonyl]-3-methyl-benzofuran-2-carbonyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[5-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-3-methyl-2-benzofuranyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carbonyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-carbonyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 4-[[5-(3,5-dimethylpiperidin-1-yl)sulfonyl-3-methyl-1-benzofuran-2-yl]carbonyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[5-(3,5-dimethylpiperidino)sulfonyl-3-methyl-benzofuran-2-carbonyl]piperazine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H33N3O6S/c1-5-32-24(29)26-10-8-25(9-11-26)23(28)22-18(4)20-13-19(6-7-21(20)33-22)34(30,31)27-14-16(2)12-17(3)15-27/h6-7,13,16-17H,5,8-12,14-15H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNVMHGHYJVBJMR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.20900695 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H33N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N4CC(CC(C4)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N4CC(CC(C4)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 491.20900695 34 2 0 2 0 0 0 0 1 -1