60304518 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 2 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 3 4 6 15 13 11 13 35 12 36 14 27 9 10 29 30 13 31 32 14 33 34 12 16 17 20 21 22 18 37 19 38 19 39 40 23 41 24 42 25 43 28 44 26 45 26 46 47 28 48 49 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 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 49 10.6603 7.1962 10.1603 11.1603 8.0622 9.7942 3.732 5.4641 6.3301 4.5981 8.9282 9.7942 7.1962 3.732 11.5263 8.9282 10.6603 9.7942 10.6603 2.866 11.5263 12.3923 2 12.3923 13.2583 13.2583 2.866 2 5.0656 5.8626 6.7287 5.9316 4.9966 4.1996 8.0622 9.2573 8.3913 11.1972 9.7942 11.1972 2.866 10.9893 12.3923 1.4631 12.3923 13.7953 13.7953 2.866 1.4631 0.75 -2.25 1.616 -0.116 -0.75 0.25 -2.25 -1.25 -0.75 -0.75 -1.25 -0.75 -1.25 -1.25 1.25 -2.25 -1.25 -2.75 -2.25 -0.75 2.25 0.75 -1.25 2.75 1.25 2.25 -2.75 -2.25 -1.725 -1.725 -0.2751 -0.2751 -0.2751 -0.2751 -0.13 0.56 -2.56 -0.94 -3.37 -2.56 -0.13 2.56 0.13 -0.94 3.37 0.94 2.56 -3.37 -2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 11 12 14 15 15 16 17 18 20 21 22 23 24 25 27 14 27 12 16 17 20 21 22 18 19 19 23 24 25 28 26 26 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 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04104000000808C1D6043CC192C81002A80135775470C2803031022008D8393874980860F2C09191942008609400C8C8071889809000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(benzenesulfonamido)phenyl]-4-(2-pyridyl)butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(benzenesulfonamido)phenyl]-4-(2-pyridinyl)butanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(benzenesulfonamido)phenyl]-4-pyridin-2-ylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(benzenesulfonamido)phenyl]-4-pyridin-2-ylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(phenylsulfonylamino)phenyl]-4-pyridin-2-yl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(benzenesulfonamido)phenyl]-4-(2-pyridyl)butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O3S/c25-21(15-8-10-17-9-6-7-16-22-17)23-19-13-4-5-14-20(19)24-28(26,27)18-11-2-1-3-12-18/h1-7,9,11-14,16,24H,8,10,15H2,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WNHGDWWOFRRJFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 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=C2NC(=O)CCCC3=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=C2NC(=O)CCCC3=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