47491 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 17 16 8 8 8 8 7 7 7 7 7 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 2 2 2 2 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 18 20 22 22 22 23 23 23 13 3 4 7 12 17 21 23 17 24 17 19 29 19 20 19 21 20 21 13 14 15 16 25 18 26 18 27 28 22 30 31 32 33 34 35 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 2 1 1 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 4.732 3 2 4 4.732 7.3301 3 3.866 4.732 5.5981 6.4641 3 3.866 2.134 3.866 2.134 3.866 3 4.732 5.5981 6.4641 5.5981 8.1962 2.4631 1.597 4.403 1.597 3 3.3291 4.9781 5.5981 6.2181 7.8862 8.7331 8.5062 2.25 1.25 1.25 1.25 0.25 -1.25 0.25 -1.25 -2.75 -1.25 -2.75 2.25 2.75 2.75 3.75 3.75 -0.25 4.25 -1.75 -3.25 -1.75 -4.25 -1.75 -0.06 2.44 4.06 4.06 4.87 -1.56 -4.25 -4.87 -4.25 -2.2869 -2.06 -1.2131 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 16 19 20 19 21 20 21 13 14 15 16 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 514 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B8004400000000000000000000000000000000003C400000000000000001C000001E06104000000802815322331186C81402A800226234704280192005A0098818100288882822811B108020002881020888070000000000000000000000800000000000000100000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(2-chlorophenyl)sulfonyl-3-(4-methoxy-6-methyl-s-triazin-2-yl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H12ClN5O4S/c1-7-14-10(17-12(15-7)22-2)16-11(19)18-23(20,21)9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,16,17,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VJYIFXVZLXQVHO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.0298527 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H12ClN5O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.77 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 357.0298527 23 0 0 0 0 0 0 0 1 81