20901876 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 16 8 8 8 8 7 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 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 1 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 22 22 23 24 24 24 25 26 26 26 27 27 28 28 29 30 30 31 2 3 6 18 21 25 13 14 15 19 25 21 27 50 29 31 11 12 21 32 13 33 34 14 35 36 37 38 39 40 16 24 41 17 42 43 19 20 20 22 23 44 23 45 46 47 48 49 26 51 52 53 28 29 30 54 55 31 56 57 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 15 7 16 24 41 3 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 8.9282 8.4282 9.4282 5.4641 12.1153 8.0622 12.4725 4.5981 2.866 6.3301 7.1962 6.3301 8.0622 7.1962 13.0561 12.4725 11.5263 9.7942 11.5263 10.6603 5.4641 9.7942 10.6603 14.0561 12.7832 13.7617 3.732 2.866 3.732 2 2 5.7932 7.5947 6.7976 5.7196 6.1181 8.6728 8.2742 6.7976 7.5947 13.3378 13.0099 12.2215 10.6603 9.2573 10.6603 14.0561 14.6761 14.0561 4.5981 13.6338 14.3683 13.8895 2.866 4.269 1.4631 1.4631 -0.0002 -0.8662 0.8658 2.9998 -3.4998 0.4998 -1.805 1.4998 3.4998 1.4998 1.9998 0.4998 1.4998 -0.0002 -1.0002 -0.1955 -0.5002 -0.5002 -1.5002 -0.0002 1.9998 -1.5002 -2.0002 -1.0002 -2.7555 -2.9617 1.9998 1.4998 2.9998 1.9998 2.9998 1.1898 2.4747 2.4747 0.6074 -0.0828 1.3921 2.0824 -0.4752 -0.4752 -1.5525 0.1137 0.3714 0.6198 -1.8102 -2.6202 -1.6202 -1.0002 -0.3802 0.8798 -3.5684 -3.0896 -2.355 0.8798 3.3098 1.6898 3.3098 8 8 3 8 8 8 8 8 8 8 8 8 8 9 9 15 17 17 18 18 19 22 27 27 28 30 29 31 24 19 20 20 22 23 23 28 29 30 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 775 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001600000003C588000000000005801C000001E04104000000D28C1DA043EC193C81002A80235775470C2803031122008D8393874980860F2C09191942008609600C8C8071480800E00040080000200000008010000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-(3-pyridyl)piperidine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-pyridinyl)-4-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-<I>N</I>-pyridin-3-ylpiperidine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-pyridin-3-ylpiperidine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-pyridin-3-yl-piperidine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-(3-pyridyl)isonipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N4O4S/c1-15-12-18-13-20(5-6-21(18)26(15)16(2)27)31(29,30)25-10-7-17(8-11-25)22(28)24-19-4-3-9-23-14-19/h3-6,9,13-15,17H,7-8,10-12H2,1-2H3,(H,24,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XKFMWRANYMCEFD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.16747650 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)NC4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)NC4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.16747650 31 1 0 1 0 0 0 0 1 -1