91779 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 16 16 8 8 8 8 8 8 8 7 7 7 7 7 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 2 2 2 2 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 18 18 19 19 19 20 20 21 24 25 26 27 27 27 28 28 28 3 4 15 16 5 6 11 17 22 24 27 25 28 17 21 22 36 22 23 38 23 24 23 25 17 18 19 29 30 20 31 32 33 34 21 35 37 26 26 39 40 41 42 43 44 45 2 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 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 3.6276 5.8205 3.4539 3.8013 6.7601 4.8807 7.79 10.7445 10.1429 6.3444 6.1626 7.4893 9.1169 8.8161 4.6124 2.6428 5.4784 4.6124 2 5.4784 6.3444 7.1473 8.4741 10.1017 9.8009 10.4437 11.7293 11.1277 2.1058 2.8548 4.0754 2.475 1.6015 1.525 5.4784 5.764 6.8814 7.0908 11.0543 11.6216 12.3399 11.8369 11.0201 11.7383 11.2354 2.0229 0.7569 3.0077 1.038 1.0989 0.4148 0.4095 -0.1114 -3.5229 2.1965 -0.1828 -1.2962 -0.7038 -2.4095 2.1965 1.8493 1.6965 3.1965 2.6154 3.6965 3.1965 -0.3565 -1.4699 -0.8774 -2.5832 -1.8171 -0.2851 -3.6965 1.5393 1.2667 3.5065 3.0139 3.0903 2.2168 4.3165 -0.6578 3.5065 -1.7712 -1.9248 -0.8956 -0.3927 0.3255 -4.3071 -3.8042 -3.086 8 8 8 8 8 8 8 8 8 8 8 8 10 10 13 13 14 14 15 15 18 20 24 25 17 21 23 24 23 25 17 18 20 21 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 722 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073B8006000000000000000000000000000000000002C580000000000000001E000001E04104000000800C5D206BF9596C8140AA80030677470CAD839312AB009D83C3E6C988C2DE2E4F9D98424286B810EE8E8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-ethylsulfonyl-2-pyridyl)sulfonyl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,6-dimethoxy-2-pyrimidinyl)-3-[(3-ethylsulfonyl-2-pyridinyl)sulfonyl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonylurea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,6-dimethoxypyrimidin-2-yl)-3-(3-ethylsulfonylpyridin-2-yl)sulfonyl-urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(4,6-dimethoxypyrimidin-2-yl)-3-[(3-esyl-2-pyridyl)sulfonyl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MEFOUWRMVYJCQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.05694025 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H17N5O7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 183 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 431.05694025 28 0 0 0 0 0 0 0 1 -1