15671 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 16 16 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 7 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 23 23 23 22 8 9 12 16 10 11 14 21 18 23 24 24 24 15 26 15 17 27 34 35 18 25 17 19 20 28 29 21 30 22 31 22 24 32 33 1 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 15 12 13 18 25 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 9.1282 5.5981 9.1282 3.866 3 2 4 5.0981 6.0981 8.6249 9.6315 4.732 5.5981 9.9923 4.732 6.4641 6.4641 3.866 7.358 7.358 8.2641 8.2641 3 3 4.732 4.1951 5.5981 3.2554 3.654 7.3509 7.3509 2.3894 2.788 10.5304 9.9899 -0.1521 -2.1763 -2.2004 0.8237 3.3237 2.3237 2.3237 -3.0423 -3.0423 -3.0645 -1.3363 -1.6763 -0.1763 -2.7037 -0.6763 -1.6763 -0.6763 -0.1763 -2.2109 -0.1416 -1.6971 -0.6554 1.3237 2.3237 -0.0563 -1.9863 0.4437 -0.0686 -0.7589 -2.8309 0.4784 1.4314 0.7411 -2.3958 -3.3237 3 8 8 8 8 8 8 15 16 16 17 19 20 21 18 17 19 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 662 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C07339806400000000000000000000000000000000003C4000000000000000B10000001D0610400000080AC55034B1C182C0000A800024424070C2001021071000889C086688882022C19291842008609002E8C827100000000006000042000180000C000084000300000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloro-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloro-1,1-dioxo-3-[(2,2,2-trifluoroethylthio)methyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloro-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloranyl-1,1-bis(oxidanylidene)-3-[2,2,2-tris(fluoranyl)ethylsulfanylmethyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 6-chloro-1,1-diketo-3-[(2,2,2-trifluoroethylthio)methyl]-3,4-dihydro-2H-1$l^{6},2,4-benzothiadiazine-7-sulfonamide InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 RINBGYCKMGDWPY-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 424.955231 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C10H11ClF3N3O4S3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 425.85525 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)CSCC(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 160 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 424.955231 24 1 0 1 0 0 0 0 1 1