44237409 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 17 16 9 9 9 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 2 2 3 4 5 6 7 8 9 9 12 12 13 13 14 15 16 16 16 17 17 20 20 21 21 22 22 23 24 25 25 26 27 27 28 29 29 30 10 11 13 25 18 18 18 19 19 19 16 36 14 15 20 35 26 28 17 18 19 21 22 23 24 23 31 24 32 33 34 26 27 28 29 37 30 30 38 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 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 7.1962 7.1962 2 2.6924 2.366 4.732 3.366 5.2169 3.232 6.1962 8.1962 9.592 7.1962 9.0084 9.0084 3.732 4.5981 2.866 4.232 6.3301 5.4641 4.5981 6.3301 5.4641 7.1962 8.0622 6.3301 8.0622 6.3301 7.1962 5.4641 4.0611 6.8671 5.4641 7.7331 3.542 5.7932 5.7932 -4.366 -0.366 3.634 4.1188 2.268 4.366 4 3.6736 1.768 -0.366 -0.366 -2.366 0.634 -1.5613 -3.1708 2.634 2.134 3.134 3.5 1.134 2.634 1.134 2.134 0.634 -1.366 -1.866 -1.866 -2.866 -2.866 -3.366 3.254 0.824 2.444 0.014 0.944 1.231 -1.556 -3.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 14 15 17 17 20 20 21 22 25 25 26 27 28 29 14 15 26 28 21 22 23 24 23 24 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 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 00000371C07339C044000000000000000000000000016000000030600000000000005801F400001F06144800000C4E81DE3030C1B0500202A10324624270C2001420170028983C207E9A0866A281939180700464D08108D80790D0E10E88020000220001301004000044000260000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-2,1,3-benzoxadiazole-7-sulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,1,3-benzoxadiazole-7-sulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-<I>N</I>-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,1,3-benzoxadiazole-7-sulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2,1,3-benzoxadiazole-7-sulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranyl-N-[4-[1,1,1,3,3,3-hexakis(fluoranyl)-2-oxidanyl-propan-2-yl]phenyl]-2,1,3-benzoxadiazole-7-sulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-chloro-N-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]benzofurazan-4-sulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H8ClF6N3O4S/c16-9-5-6-10(12-11(9)23-29-24-12)30(27,28)25-8-3-1-7(2-4-8)13(26,14(17,18)19)15(20,21)22/h1-6,25-26H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DVUUFKVQAGWFAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.9828236 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H8ClF6N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 475.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NS(=O)(=O)C2=CC=C(C3=NON=C23)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C(C(F)(F)F)(C(F)(F)F)O)NS(=O)(=O)C2=CC=C(C3=NON=C23)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.9828236 30 0 0 0 0 0 0 0 1 -1