60357699 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 44 45 46 47 48 16 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 2 3 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 21 22 23 23 24 24 26 26 27 27 28 29 29 29 30 30 30 4 5 8 11 22 25 21 29 20 10 31 12 20 36 13 14 18 19 15 16 15 32 16 33 34 35 20 21 24 22 37 23 38 26 25 25 39 27 40 28 41 28 42 43 30 44 45 46 47 48 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 1 1 2 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 36 37 38 39 40 41 42 43 44 45 46 47 48 3.732 2 3.732 4.732 2.732 8.9282 6.3301 3.732 7.1962 4.5981 3.732 6.3301 4.5981 5.4641 5.4641 6.3301 8.0622 2.866 4.5981 7.1962 8.9282 2.866 4.5981 8.0622 3.732 9.7942 8.9282 9.7942 9.7942 9.7942 3.1951 4.0611 5.4641 5.4641 6.8671 7.7331 2.3291 5.135 5.135 7.5252 10.3312 8.9282 10.3312 10.4048 10.0063 9.1742 9.7942 10.4142 -1 -4 -5 -1 -1 2 3.5 0 2 0.5 -2 1.5 1.5 0 2 0.5 3.5 -2.5 -2.5 3 3 -3.5 -3.5 4.5 -4 3.5 5 4.5 1.5 0.5 0.31 1.81 -0.62 2.62 0.19 1.69 -2.19 -2.19 -3.81 4.81 3.19 5.62 4.81 1.3923 2.0826 0.5 -0.12 0.5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 13 14 17 17 18 19 21 22 23 24 26 27 13 14 18 19 15 16 15 16 21 24 22 23 26 25 25 27 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 664 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39804000000000000000000000000000000000003060C0000000000000015000001F04104000000C0CA1D80A32C782C00402880225525070C20810252200088819066CC80C2636C4B59B863968E6F411C8E98798C8208E00008000000800000001000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-ethoxy-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-ethoxybenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-ethoxybenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-ethoxybenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[3,4-bis(fluoranyl)phenyl]sulfonylamino]phenyl]-2-ethoxy-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-ethoxy-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18F2N2O4S/c1-2-29-20-6-4-3-5-17(20)21(26)24-14-7-9-15(10-8-14)25-30(27,28)16-11-12-18(22)19(23)13-16/h3-13,25H,2H2,1H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YUYLFEDHIIPPKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.09553456 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18F2N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)NS(=O)(=O)C3=CC(=C(C=C3)F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 432.09553456 30 0 0 0 0 0 0 0 1 -1