2674365 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 16 8 8 8 8 8 8 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 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 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 26 26 27 27 27 28 28 29 29 30 30 31 32 32 32 2 3 8 15 14 24 25 21 27 22 28 10 11 12 13 14 12 33 34 13 35 36 37 38 39 40 16 18 19 17 41 42 20 25 21 43 23 44 24 26 22 23 45 29 46 31 47 28 48 49 50 51 30 52 31 32 53 54 55 56 2 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 2 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 11.0395 10.5395 11.5395 7.5754 4.7684 14.5315 14.5315 10.1734 8.4414 9.3074 10.1734 8.4414 9.3074 7.5754 11.9055 6.7093 5.8433 12.7715 11.9055 4.9355 13.6375 13.6375 12.7715 4.2677 5.7402 4.6249 15.4375 15.4375 3.2892 2.9785 3.6464 2 9.7059 8.9089 10.3855 10.784 8.2293 7.8308 8.9089 9.7059 7.1079 6.3108 12.7715 11.3685 12.7715 6.2017 5.0389 15.6466 16.0484 16.0484 15.6466 2.8751 3.4537 2.1279 1.3933 1.8721 0.5816 1.4477 -0.2844 -2.4184 -2.6163 0.547 2.6163 0.0816 -0.9184 0.5816 -0.9184 0.0816 -1.4184 -1.4184 1.0816 -0.9184 -1.4184 0.5816 2.0816 -1.0132 1.0816 2.0816 2.5816 -1.7576 -2.4071 -0.0627 1.0608 2.1024 -1.5513 -0.6008 0.1435 -0.3946 1.0566 1.0566 -1.501 -0.8107 0.6642 -0.026 -1.8933 -1.8933 -0.4434 -0.4434 -0.0384 2.3916 3.2016 -2.8212 0.3987 0.4771 1.1669 1.9964 2.6861 -2.0128 0.7328 0.2121 -0.2667 -1.0013 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 15 15 17 17 18 19 20 20 21 22 24 26 29 30 24 25 18 19 20 25 21 23 24 26 22 23 29 31 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 778 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001200000003C688100000000004891F400001E04004000000C04E1D8063207C30004428802A95290704208102420000888190E88C80D663284B51B963922A4C6118AA987BFDFF2EEC0800104000840008100020800108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methylbenzofuran-3-yl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1-piperazinyl]-2-(6-methyl-3-benzofuranyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazino]-2-(6-methylbenzofuran-3-yl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24N2O6S/c1-16-2-4-19-17(15-31-21(19)12-16)13-23(26)24-6-8-25(9-7-24)32(27,28)18-3-5-20-22(14-18)30-11-10-29-20/h2-5,12,14-15H,6-11,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HJVYLFAPJPGKEE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.13550766 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)C(=CO2)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)C(=CO2)CC(=O)N3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.13550766 32 0 0 0 0 0 0 0 1 -1