2910 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 17 16 16 8 8 8 8 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 2 2 2 2 3 3 3 3 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 23 24 4 5 8 20 6 7 10 23 16 35 16 19 36 39 40 12 14 16 25 15 17 26 14 15 18 27 28 29 30 31 32 18 33 34 20 21 22 24 37 23 38 24 1 2 2 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 2 1 1 1 2 2 1 1 1 1 2 11 12 14 16 25 3 1 12 11 15 17 26 3 1 13 14 15 18 27 3 1 16 8 9 11 32 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 3.4022 6.9323 3.4022 7.4323 6.4323 3.9056 2.8989 7.7984 6.9323 2.5381 8.6644 10.1284 10.8945 8.9232 10.8547 7.7984 10.9825 11.7486 6.0663 6.0663 5.1724 5.1724 4.2663 4.2663 8.7632 9.7878 10.5274 9.1018 8.3268 11.4203 10.4052 8.3353 10.9017 12.3633 8.3353 6.9323 5.1796 5.1796 2 2.5405 0.814 -1.2102 -1.2343 -2.0762 -2.0762 -2.0984 -0.3702 -0.7102 0.7898 -1.7376 0.7898 0.4874 1.1302 1.7558 2.3576 0.2898 -0.7318 -0.089 0.2898 -0.7102 0.8245 -1.2448 -0.731 0.3107 0.1778 -0.0306 0.6305 2.3495 1.9253 2.6114 2.7846 -0.0202 -1.3465 -0.1698 -1.0202 1.4098 1.4445 -1.8648 -1.4297 -2.3576 3 3 3 3 8 8 8 8 8 8 11 12 13 16 19 19 20 21 22 23 14 15 15 9 20 21 22 24 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 758 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07338006400000000000000000000000001820000003C4080000000000000B10000001C06104000000D0AC1502431C182C00002800024424070C2001021070008889C086688882022C19391842008609002C8C8271080000E8006000042000180000C000084000301000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2<I>H</I>-1&lambda;<SUP>6</SUP>,2,4-benzothiadiazine-7-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloranyl-1,1-bis(oxidanylidene)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-diketo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BOCUKUHCLICSIY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.0270760 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H16ClN3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 389.0270760 24 4 0 4 0 0 0 0 1 -1