71652 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 17 16 16 8 8 8 8 7 7 7 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 3 3 3 3 8 8 9 9 9 10 10 11 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 19 20 20 21 21 22 23 4 5 8 18 6 7 10 22 12 27 12 16 28 42 43 12 13 15 24 25 14 17 26 19 29 30 31 32 33 18 21 34 35 36 20 37 38 39 22 40 23 41 23 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 2 1 1 1 2 1 1 1 1 1 1 1 2 11 12 13 15 24 3 1 12 8 9 11 25 3 1 13 11 14 17 26 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 3.4022 6.9323 3.4022 7.4323 6.4323 3.9056 2.8989 7.7984 6.9323 2.5381 8.6644 7.7984 9.5304 10.3964 8.6644 6.0663 9.5304 6.0663 11.2625 5.1724 5.1724 4.2663 4.2663 9.2013 8.3353 8.9935 8.3353 6.9323 10.795 9.9979 9.2844 8.6644 8.0444 8.9104 9.5304 10.1504 10.9525 11.7994 11.5725 5.1796 5.1796 2 2.5405 1.0979 -0.9263 -0.9504 -1.7923 -1.7923 -1.8145 -0.0863 -0.4263 1.0737 -1.4537 1.0737 0.5737 0.5737 1.0737 2.0737 0.5737 -0.4263 -0.4263 0.5737 -0.9609 1.1084 -0.4471 0.5946 1.3837 0.2637 0.2637 -0.7363 1.6937 1.5487 1.5487 2.0737 2.6937 2.0737 -0.4263 -1.0463 -0.4263 0.0368 0.2637 1.1107 -1.5809 1.7284 -1.1458 -2.0737 3 3 3 8 8 8 8 8 8 11 12 13 16 16 18 20 21 22 15 8 17 18 21 20 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 629 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07338006400000000000000000000000000000000003C4000000000000000B10000001C06104000000D0AC1502433C182C00002800024424070C2001021070000889C086688882022C19291842008609002C8C8271000000E8006000042000180000C000084000300000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-chloro-3-(1,2-dimethylbutyl)-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 6-chloro-3-(3-methylpentan-2-yl)-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 6-chloro-3-(3-methylpentan-2-yl)-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 6-chloro-3-(3-methylpentan-2-yl)-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 6-chloranyl-3-(3-methylpentan-2-yl)-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 6-chloro-3-(1,2-dimethylbutyl)-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/C13H20ClN3O4S2/c1-4-7(2)8(3)13-16-10-5-9(14)11(22(15,18)19)6-12(10)23(20,21)17-13/h5-8,13,16-17H,4H2,1-3H3,(H2,15,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KJLLKLRVCJAFRY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.0583762 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H20ClN3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C)C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C(C)C1NC2=CC(=C(C=C2S(=O)(=O)N1)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 2021.10.14 381.0583762 23 3 0 3 0 0 0 0 1 -1