23176778 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 16 16 8 8 8 8 8 8 7 7 7 7 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 2 2 2 2 3 3 4 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 18 18 18 20 21 21 22 23 24 25 25 26 26 27 28 28 28 29 29 29 14 19 5 6 9 20 13 18 17 22 28 23 29 17 37 19 22 19 23 20 26 14 15 16 17 30 31 32 33 34 35 36 38 39 40 21 25 41 24 24 42 27 43 27 44 45 46 47 48 49 50 51 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 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 1 1 14 1 13 17 30 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 5.4641 8.9282 6.3301 7.1962 9.4282 8.4282 2 3.732 8.0622 3.732 4.5981 10.6603 6.3301 6.3301 7.3301 5.3301 7.1962 7.1962 4.5981 9.7942 9.7942 2.866 3.732 2.866 10.6603 11.5263 11.5263 2 2.866 6.3301 7.3301 7.9501 7.3301 5.3301 4.7101 5.3301 8.0622 7.5062 7.7331 6.8862 9.2573 2.3291 10.6603 12.0632 12.0632 1.38 2 2.62 3.176 2.3291 2.556 -0.75 -0.75 1.75 -1.75 0.116 -1.616 -0.75 2.25 -0.25 -0.75 0.75 -0.75 0.75 -0.25 0.75 0.75 -0.75 2.25 -0.25 -1.25 -2.25 -0.25 1.25 0.75 -2.75 -1.25 -2.25 -1.75 2.75 -0.87 0.13 0.75 1.37 1.37 0.75 0.13 0.37 1.7131 2.56 2.7869 -2.56 1.06 -3.37 -0.94 -2.56 -1.75 -2.37 -1.75 3.2869 3.06 2.2131 8 8 8 8 8 8 3 8 8 8 8 8 8 10 10 11 11 12 12 14 20 21 22 23 25 26 19 22 19 23 20 26 17 21 25 24 24 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8006000000000000000000000000000000000002C580000000000000001E000001E04104000000C44C5D206BF959648140AA80031777470CAD8397122B009D8393E6C988C2DF6E4F9D98424286BB00EC8E8261000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-N-(2-pyridylsulfonyl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4,6-dimethoxy-2-pyrimidinyl)thio]-3-methoxy-3-methyl-N-(2-pyridinylsulfonyl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-<I>N</I>-pyridin-2-ylsulfonylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-N-pyridin-2-ylsulfonylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methoxy-3-methyl-N-pyridin-2-ylsulfonyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(4,6-dimethoxypyrimidin-2-yl)thio]-3-methoxy-3-methyl-N-(2-pyridylsulfonyl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H22N4O6S2/c1-17(2,27-5)14(28-16-19-11(25-3)10-12(20-16)26-4)15(22)21-29(23,24)13-8-6-7-9-18-13/h6-10,14H,1-5H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AWXGNDIRCNELPR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.09807678 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H22N4O6S2 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 CC(C)(C(C(=O)NS(=O)(=O)C1=CC=CC=N1)SC2=NC(=CC(=N2)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C(C(=O)NS(=O)(=O)C1=CC=CC=N1)SC2=NC(=CC(=N2)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.09807678 29 1 0 1 0 0 0 0 1 -1