20903580 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 26 26 27 27 29 30 30 30 31 31 31 2 3 6 15 14 28 10 13 14 19 41 20 28 48 10 11 14 32 33 34 12 35 36 13 37 38 39 40 16 17 18 42 21 43 20 23 22 24 21 44 25 45 26 46 27 47 29 30 28 49 29 50 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 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 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 3.732 8.9561 2 3.732 9.8622 2 9.8622 2.866 4.5981 4.5981 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 4.269 8.949 1.4631 8.949 10.3979 1.4631 2.866 4.8101 5.2087 5.2181 4.5981 3.9781 -2.4227 -3.2887 -1.5567 1.0773 -4.4468 -1.9227 1.0773 -4.4574 -0.4227 -0.9227 -0.9227 -1.9227 -2.4227 0.5773 -2.9227 -2.4227 -3.9227 -2.9227 2.0773 -3.9227 -4.4227 2.5773 -2.388 2.5773 3.5773 -2.9019 3.5773 -3.9435 4.0773 4.0773 5.0773 -0.1127 -1.0304 -0.3401 -0.3401 -1.0304 -1.815 -2.5053 -2.8976 -2.8976 0.7673 -1.8027 -4.2327 -5.0427 2.2673 -1.7681 2.2673 -5.0773 -2.5898 3.8873 4.6973 3.4947 4.185 5.0773 5.6973 5.0773 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 26 27 20 28 14 16 17 18 21 20 23 22 24 21 25 26 27 29 28 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 806 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004000000000000000000000000000000000003C6081000000000000814000001E04104000000D08C1D80432C182C00002880225525070C200102102000888190864C808203AC0D191842008609400C8C9871881800E000400C0000200000008018000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethylphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethylphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]-3-piperidinecarboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-ethylphenyl)-1-[(2-oxo-1<I>H</I>-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethylphenyl)-1-[(2-oxo-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethylphenyl)-1-[(2-oxidanylidene-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-ethylphenyl)-1-[(2-keto-1H-quinolin-6-yl)sulfonyl]nipecotamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H25N3O4S/c1-2-16-5-3-7-19(13-16)24-23(28)18-6-4-12-26(15-18)31(29,30)20-9-10-21-17(14-20)8-11-22(27)25-21/h3,5,7-11,13-14,18H,2,4,6,12,15H2,1H3,(H,24,28)(H,25,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WGLRMKISYXPDFX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 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 2019.06.18 C23H25N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 439.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C=C4 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1=CC(=CC=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C=C4 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 104 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