60219018 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 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 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 10 10 11 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 2 3 5 16 15 9 31 10 15 34 19 27 9 10 13 14 29 30 12 15 32 33 19 35 36 17 37 18 38 20 21 18 39 40 22 23 41 24 42 26 43 25 44 25 45 46 28 47 28 48 49 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 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 10.6603 10.1603 11.1603 6.3301 9.7942 7.1962 3.732 8.9282 9.7942 8.0622 5.4641 4.5981 8.9282 10.6603 6.3301 11.5263 9.7942 10.6603 3.732 11.5263 12.3923 2.866 12.3923 13.2583 13.2583 2 2.866 2 8.4607 7.6636 9.2573 5.0656 5.8626 7.1962 4.9966 4.1996 8.3913 11.1972 9.7942 11.1972 10.9893 12.3923 2.866 12.3923 13.7953 13.7953 1.4631 2.866 1.4631 0.75 1.616 -0.116 0.25 0.25 -1.25 -2.25 -1.25 -0.75 -0.75 -1.25 -0.75 -2.25 -1.25 -0.75 1.25 -2.75 -2.25 -1.25 2.25 0.75 -0.75 2.75 1.25 2.25 -1.25 -2.75 -2.25 -0.2751 -0.2751 0.56 -1.725 -1.725 -1.87 -0.2751 -0.2751 -2.56 -0.94 -3.37 -2.56 2.56 0.13 -0.13 3.37 0.94 2.56 -0.94 -3.37 -2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 13 14 16 16 17 19 20 21 22 23 24 26 27 19 27 9 13 14 17 18 20 21 18 22 23 24 26 25 25 28 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 584 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04104000000C08C1DE043CC192C81002A80335775470C2803031022008D8B93864980820F2C0D191842008609600C8C8071C88808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(benzenesulfonamido)phenyl]methyl]-3-(2-pyridyl)propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(benzenesulfonamido)phenyl]methyl]-3-(2-pyridinyl)propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[2-(benzenesulfonamido)phenyl]methyl]-3-pyridin-2-ylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(benzenesulfonamido)phenyl]methyl]-3-pyridin-2-ylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[2-(phenylsulfonylamino)phenyl]methyl]-3-pyridin-2-yl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(benzenesulfonamido)benzyl]-3-(2-pyridyl)propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O3S/c25-21(14-13-18-9-6-7-15-22-18)23-16-17-8-4-5-12-20(17)24-28(26,27)19-10-2-1-3-11-19/h1-12,15,24H,13-14,16H2,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PAEMIDGFPGKROU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2CNC(=O)CCC3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2CNC(=O)CCC3=CC=CC=N3 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 2021.05.07 395.13036271 28 0 0 0 0 0 0 0 1 -1