22573262 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 25 25 26 26 27 28 29 29 29 21 22 15 28 12 13 14 11 15 44 23 28 52 8 9 10 30 11 31 32 12 33 34 13 35 36 14 37 38 39 40 41 42 43 16 17 18 19 45 20 46 21 47 21 48 23 24 25 26 49 27 50 27 51 53 29 54 55 56 1 1 2 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 11 5 8 14 37 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 5.5851 10.1099 2.5924 12.7661 9.5175 3.7057 12.5073 11.2863 13.9062 11.5295 10.4572 14.1651 12.3955 10.7329 9.3439 8.4042 7.6382 8.2305 6.6985 7.2909 6.5248 5.4115 4.4718 6.1775 4.2981 6.0039 5.0642 2.766 2 12.5901 10.8804 11.7029 13.7113 14.5002 11.2248 10.9866 10.0038 14.759 14.36 12.9772 12.1323 10.7278 10.1186 9.0426 7.7458 8.7055 6.2235 7.1832 6.7601 3.7155 6.4788 3.8134 4.9565 2.3985 1.525 1.6015 -1.1808 -0.4555 -3.1916 2.7865 1.1721 -1.8648 1.8206 0.955 1.3118 3.6352 1.5142 2.2777 4.1352 2.4754 0.1873 -0.1547 0.4881 -1.1395 0.1461 -1.4815 -0.8387 -2.1656 -2.5076 -2.8084 -3.4924 -3.7932 -4.1352 -2.2068 -1.564 1.2062 0.4862 0.4958 0.7232 1.134 4.1751 3.3358 1.937 2.1 2.8663 4.3497 4.6965 3.0954 2.5592 1.5707 1.0987 -1.538 0.5446 -2.0921 -2.5963 -3.7044 -4.1917 -1.2542 -4.7458 -1.0891 -1.1655 -2.039 3 8 8 8 8 8 8 8 8 8 8 8 8 11 16 16 17 18 19 20 22 22 23 24 25 26 5 17 18 19 20 21 21 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 571 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 2 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 00000371E07B30004000000000000000000000000000000000003C608000058B000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871888008E10000000000001002000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-acetamidophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-acetamidophenyl)thio]-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-acetamidophenyl)sulfanyl-<I>N</I>-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-acetamidophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(2-acetamidophenyl)sulfanyl-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[(2-acetamidophenyl)thio]-N-(1-azabicyclo[3.2.2]nonan-3-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O2S/c1-16(27)24-21-4-2-3-5-22(21)29-20-8-6-18(7-9-20)23(28)25-19-14-17-10-12-26(15-19)13-11-17/h2-9,17,19H,10-15H2,1H3,(H,24,27)(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BCMJHXAGDKIWRZ-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 2021.05.07 409.18239829 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CC4CCN(C3)CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CC4CCN(C3)CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.18239829 29 1 0 1 0 0 0 0 1 -1