68901420 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 51 52 53 54 55 56 57 58 16 8 8 8 7 7 7 6 6 6 6 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 1 1 1 1 1 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 23 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33 2 3 5 12 22 8 34 22 23 49 24 32 9 10 11 35 36 37 38 39 40 41 42 43 16 17 14 18 19 15 22 20 21 18 44 19 45 46 47 23 24 25 26 48 27 28 50 29 51 31 52 30 53 30 54 55 33 56 33 57 58 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 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 51 52 53 54 55 56 57 58 4.5981 4.0981 5.0981 7.1962 3.732 8.9282 10.6603 2.866 2 2.366 3.366 5.4641 7.1962 8.0622 8.9282 6.3301 5.4641 7.1962 6.3301 9.7942 8.9282 8.0622 9.7942 10.6603 8.0622 9.7942 11.5263 8.0622 9.7942 8.9282 12.3923 11.5263 12.3923 3.732 1.69 1.4631 2.31 2.903 2.056 1.8291 2.8291 3.676 3.903 6.3301 4.9272 7.7331 6.3301 10.3312 8.9282 7.5252 10.3312 11.5263 7.5252 10.3312 8.9282 12.9292 11.5263 12.9292 1.31 0.444 2.176 -2.19 1.81 -2.19 0.81 1.31 0.81 2.176 0.444 0.81 -0.19 -0.69 -0.19 1.31 -0.19 0.81 -0.69 -0.69 0.81 -1.69 -1.69 -0.19 1.31 1.31 -0.69 2.31 2.31 2.81 -0.19 1.31 0.81 2.43 1.3469 0.5 0.2731 2.486 2.713 1.866 0.134 -0.093 0.754 1.93 -0.5 1.12 -1.31 -2 -2.81 1 1 -1.31 2.62 2.62 3.43 -0.5 1.93 1.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 12 12 13 13 14 14 15 16 17 20 21 21 24 25 26 27 28 29 31 32 22 23 24 32 16 17 18 19 15 22 20 18 19 23 25 26 27 28 29 31 30 30 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 881 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C608100000000000001D000001E04104000000C88C1DE043E8192C81002A80335775470C2803031022008D8B93864D80820F2C09591842008609200C8C9071888C08E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-4-[2-oxo-4-phenyl-5-(2-pyridyl)-1H-pyridin-3-yl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-4-[2-oxo-4-phenyl-5-(2-pyridinyl)-1H-pyridin-3-yl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-<I>tert</I>-butyl-4-(2-oxo-4-phenyl-5-pyridin-2-yl-1<I>H</I>-pyridin-3-yl)benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-4-(2-oxo-4-phenyl-5-pyridin-2-yl-1H-pyridin-3-yl)benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-4-(2-oxidanylidene-4-phenyl-5-pyridin-2-yl-1H-pyridin-3-yl)benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-4-[2-keto-4-phenyl-5-(2-pyridyl)-1H-pyridin-3-yl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H25N3O3S/c1-26(2,3)29-33(31,32)20-14-12-19(13-15-20)24-23(18-9-5-4-6-10-18)21(17-28-25(24)30)22-11-7-8-16-27-22/h4-17,29H,1-3H3,(H,28,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZMQCJZSCTIBRDP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=CNC2=O)C3=CC=CC=N3)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=CNC2=O)C3=CC=CC=N3)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.16166284 33 0 0 0 0 0 0 0 1 -1