3238756 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 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 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 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 22 23 23 24 24 25 26 27 27 28 30 30 30 31 31 31 32 32 32 4 5 10 18 21 25 23 24 19 29 31 29 12 13 19 16 17 14 15 29 14 33 34 15 35 36 37 38 39 40 23 41 42 24 43 44 26 27 21 22 25 26 22 30 45 46 47 48 28 49 28 50 51 52 53 54 32 55 56 57 58 59 2 2 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 4.5981 8.1424 2 4.0981 5.0981 10.226 12.726 11.226 10.226 3.732 11.226 11.226 9.726 11.726 10.226 2.866 3.732 5.4641 9.726 7.1962 8.726 8.1424 2 2.866 7.1962 6.3301 5.4641 6.3301 11.726 8.453 13.226 14.226 11.8086 11.1183 9.251 9.251 12.2009 12.2009 9.6434 10.3336 2.4675 3.2646 4.3426 3.9441 1.3894 1.788 3.2646 2.4675 6.3301 4.9272 6.3301 9.0424 8.6456 7.8637 12.6434 13.3336 14.226 14.846 14.226 1.6651 -0.1397 3.1651 0.799 2.5311 1.5311 -2.799 -3.6651 -0.201 2.1651 -1.933 -0.201 -1.067 -1.067 -1.933 1.6651 3.1651 1.1651 0.6651 1.1651 0.6651 1.4698 2.1651 3.6651 0.1651 1.6651 0.1651 -0.3349 -2.799 2.4203 -3.6651 -3.6651 0.0111 0.4096 -0.6685 -1.4655 -1.4655 -0.6685 -2.1451 -2.5436 1.1901 1.1901 3.0574 3.7477 2.2727 1.5824 4.14 4.14 2.2851 -0.1449 -0.9549 2.2277 3.0096 2.6129 -3.8771 -4.2756 -4.2851 -3.6651 -3.0451 8 8 8 8 8 8 8 8 8 8 2 2 18 18 20 20 20 21 25 27 21 25 26 27 22 25 26 22 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 788 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000001200000003C588000000000004801F000001E04004000000C04E1D806320FC30004428802A1521872C20810242000088819CE0CC80E663284B53F9F3928E4C61198A98798DFE2EE80800080000800000100010000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(3-methyl-5-morpholinosulfonyl-benzofuran-2-carbonyl)piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[3-methyl-5-(4-morpholinylsulfonyl)-2-benzofuranyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 4-[(3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-yl)carbonyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(3-methyl-5-morpholinosulfonyl-benzofuran-2-carbonyl)piperazine-1-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H27N3O7S/c1-3-30-21(26)23-8-6-22(7-9-23)20(25)19-15(2)17-14-16(4-5-18(17)31-19)32(27,28)24-10-12-29-13-11-24/h4-5,14H,3,6-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VWYNFDVYUUOYDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.15697138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H27N3O7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N4CCOCC4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)N1CCN(CC1)C(=O)C2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N4CCOCC4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 118 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.15697138 32 0 0 0 0 0 0 0 1 -1