37290874 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 49 50 16 8 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 6 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 2 5 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 16 16 17 18 18 18 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 3 4 9 16 17 18 19 20 10 19 35 20 23 43 11 12 11 13 31 14 32 14 33 34 17 20 21 36 37 38 22 19 39 40 24 41 25 42 26 27 25 44 45 28 46 29 47 30 48 30 49 50 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 49 50 7.1962 4.5981 8.1962 6.1962 6.3301 5.4641 5.4641 4.5981 7.1962 6.3301 6.3301 8.0622 7.1962 8.0622 3.732 7.1962 3.732 4.5981 5.4641 4.5981 2.866 2.866 5.4641 2 2 6.3301 5.4641 7.1962 6.3301 7.1962 5.7932 8.5991 7.1962 8.5991 4.9272 7.8162 7.1962 6.5762 4.386 3.9875 2.866 2.866 4.0611 1.4631 1.4631 6.3301 4.9272 7.7331 6.3301 7.7331 4.75 -0.75 4.75 4.75 0.25 -2.25 1.75 -3.75 3.75 2.25 3.25 3.25 1.75 2.25 -2.25 5.75 -1.25 0.25 0.75 -2.75 -2.75 -0.75 -4.25 -2.25 -1.25 -3.75 -5.25 -4.25 -5.75 -5.25 3.56 3.56 1.13 1.94 2.06 5.75 6.37 5.75 0.8326 0.1423 -3.37 -0.13 -4.06 -2.56 -0.94 -3.13 -5.56 -3.94 -6.37 -5.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 12 13 15 15 17 21 22 23 23 24 26 27 28 29 11 12 11 13 14 14 17 21 22 24 25 26 27 25 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 684 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B38004000000000000000000000000000000000003060C0000000000000015000001E04100000000C0CA1D802B2C782C0040A880225525072C20800252A10088819466CC80E2636E4B59F87396CE6F411D8E98798C8208E00000000200800000000000040100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3-methylsulfonylanilino)-2-oxo-ethoxy]-N-phenyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3-methylsulfonylanilino)-2-oxoethoxy]-N-phenylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3-methylsulfonylanilino)-2-oxoethoxy]-<I>N</I>-phenylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3-methylsulfonylanilino)-2-oxoethoxy]-N-phenylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(3-methylsulfonylphenyl)amino]-2-oxidanylidene-ethoxy]-N-phenyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-keto-2-(3-mesylanilino)ethoxy]-N-phenyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H20N2O5S/c1-30(27,28)18-11-7-10-17(14-18)23-21(25)15-29-20-13-6-5-12-19(20)22(26)24-16-8-3-2-4-9-16/h2-14H,15H2,1H3,(H,23,25)(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BIHKFOZIJYFNFT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.10929292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H20N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=CC=CC(=C1)NC(=O)COC2=CC=CC=C2C(=O)NC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CS(=O)(=O)C1=CC=CC(=C1)NC(=O)COC2=CC=CC=C2C(=O)NC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.10929292 30 0 0 0 0 0 0 0 1 -1