16019819 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 16 8 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 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 9 9 10 10 11 11 11 12 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 25 26 27 28 28 30 30 30 31 31 31 2 3 6 15 14 29 10 13 14 19 41 20 29 48 10 11 14 32 33 34 12 35 36 13 37 38 39 40 16 17 18 42 21 43 20 22 23 24 21 44 28 45 26 46 27 47 26 27 30 49 50 29 51 31 52 53 54 55 56 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 10 11 14 32 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 5.4641 4.9641 5.9641 4.5981 10.7263 4.5981 2.866 8.9561 3.732 4.5981 2.866 2.866 3.732 3.732 6.3301 7.1962 6.3301 8.0622 2.866 8.0622 7.1962 8.9561 3.732 2 2.866 3.732 2 9.8622 9.8622 2.866 2 4.269 5.2087 4.8101 2.654 2.2554 2.2554 2.654 3.3335 4.1306 2.3291 7.1962 5.7932 7.1962 8.949 4.269 1.4631 8.949 4.269 1.4631 10.3979 3.4766 3.0781 2.31 1.4631 1.69 -2.6727 -3.5387 -1.8067 0.8273 -4.6968 -2.1727 0.8273 -4.7074 -0.6727 -1.1727 -1.1727 -2.1727 -2.6727 0.3273 -3.1727 -2.6727 -4.1727 -3.1727 1.8273 -4.1727 -4.6727 -2.638 2.3273 2.3273 3.8273 3.3273 3.3273 -3.1519 -4.1935 4.8273 5.3273 -0.3627 -1.2804 -0.5901 -0.5901 -1.2804 -2.065 -2.7553 -3.1476 -3.1476 0.5173 -2.0527 -4.4827 -5.2927 -2.0181 2.0173 2.0173 -5.3273 3.6373 3.6373 -2.8398 4.7196 5.4099 5.8642 5.6373 4.7904 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 15 15 16 17 18 18 19 19 20 22 23 24 25 25 28 20 29 14 16 17 18 21 20 22 23 24 21 28 26 27 26 27 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 798 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000000000000003C6081000000000000814000001E04104000000D08C1D80432C182C00002880225525070C200102102000888190864C808203AC0D191842008609400C8C9871881800E08040080000200001008010000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethylphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethylphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]-3-piperidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-ethylphenyl)-1-[(2-oxo-1<I>H</I>-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethylphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethylphenyl)-1-[(2-oxidanylidene-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethylphenyl)-1-[(2-keto-1H-quinolin-6-yl)sulfonyl]nipecotamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O4S/c1-2-16-5-8-19(9-6-16)24-23(28)18-4-3-13-26(15-18)31(29,30)20-10-11-21-17(14-20)7-12-22(27)25-21/h5-12,14,18H,2-4,13,15H2,1H3,(H,24,28)(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HNYSYVJSTJGWRM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.15657746 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(C=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.15657746 31 1 0 1 0 0 0 0 1 -1