29924578 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 3 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 21 21 21 23 23 23 24 25 26 27 27 27 28 28 28 4 5 10 15 3 6 16 21 20 24 27 25 28 20 29 15 19 20 22 33 22 24 22 25 16 17 18 30 19 31 32 23 34 35 36 37 38 26 26 39 40 41 42 43 44 45 2 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 3 16 6 -1 2 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 6.3301 4.5981 3.732 7.3301 5.3301 4.5981 8.0622 10.6603 8.9282 6.3301 7.1962 7.1962 8.9282 8.0622 6.3301 5.4641 5.4641 6.3301 7.1962 7.1962 2.866 8.0622 2 9.7942 8.9282 9.7942 11.5263 9.7942 5.7932 4.9272 6.3301 7.7331 6.6592 2.4675 3.2646 2.31 1.4631 1.69 10.3312 11.2163 12.0632 11.8363 9.4842 10.3312 10.1042 1.5 2.5 3 1.5 1.5 1.5 0.5 -1 -4 0.5 3 -1 -1 -2.5 2.5 3 4 4.5 4 0 2.5 -1.5 3 -1.5 -3 -2.5 -1.5 -4.5 0.19 4.31 5.12 4.31 -1.31 2.025 2.025 3.5369 3.31 2.4631 -2.81 -2.0369 -1.81 -0.9631 -5.0369 -4.81 -3.9631 5 8 8 8 8 8 8 8 8 8 8 8 8 2 11 11 13 13 14 14 15 16 17 18 24 25 3 15 19 22 24 22 25 16 17 18 19 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 633 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B8006000000000000000000000000000000000002C580000000000000001E000001E04104000000800E1D2063F9596C81402A80030677470CAD8793122A009D83C3E6C988C2DE2C4F9D98424286B810EC8E8261000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (S)-2-[[[(4,6-dimethoxy-2-pyrimidinyl)amino]-oxomethyl]sulfamoyl]-3-pyridinesulfinic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (<I>S</I>)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl (S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridine-3-sulfinic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H17N5O7S2/c1-4-26-27(21)9-6-5-7-15-12(9)28(22,23)19-14(20)18-13-16-10(24-2)8-11(17-13)25-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)/t27-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 URJYLLNGWZHWIC-MHZLTWQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.05694025 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H17N5O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOS(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCO[S@](=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 186 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 431.05694025 28 1 1 0 0 0 0 0 1 -1