60156650 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 16 8 8 8 8 7 7 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 2 3 6 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 23 24 24 24 4 5 7 18 14 15 9 10 15 14 36 9 11 12 25 26 27 13 14 28 16 29 30 13 31 32 17 33 34 35 37 38 39 19 20 22 40 23 41 22 23 24 42 43 44 45 46 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 11 12 25 1 1 10 6 13 14 28 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 5.4641 7.1962 8.0622 4.9641 5.9641 8.9282 6.3301 9.7942 9.7942 8.0622 10.6603 8.9282 8.0622 7.1962 8.9282 10.6603 9.7942 4.5981 3.732 4.5981 2.866 2.866 3.732 2 9.7942 10.0063 10.4048 8.0622 10.8723 11.2708 8.9282 7.5252 11.2803 10.6603 10.0403 6.3301 9.4842 10.3312 10.1042 3.732 5.135 2.3291 3.732 1.69 1.4631 2.31 -0.5 -1.5 -2 0.366 -1.366 -0.5 -0 1 0 0 1.5 1.5 1 -0.5 -1.5 2.5 -2 -1 -0.5 -2 -2 -1 -2.5 -2.5 1.62 -0.5826 0.1077 -0.62 0.9174 1.6077 2.12 1.31 2.5 3.12 2.5 0.62 -2.5369 -2.31 -1.4631 0.12 -2.31 -0.69 -3.12 -1.9631 -2.81 -3.0369 6 6 8 8 8 8 8 8 8 10 18 18 19 20 21 21 11 14 19 20 22 23 22 23 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 601 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800400000000000000000000000000000000000304000000000000000010000001E04104000000D28C1D804320183400002880221521070C200102000000888198800880860228091309420002096008888070080000E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6S)-1-acetyl-3-ethyl-N-(p-tolylsulfonyl)-3,6-dihydro-2H-pyridine-6-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6S)-1-acetyl-3-ethyl-N-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-6-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>,6<I>S</I>)-1-acetyl-3-ethyl-<I>N</I>-(4-methylphenyl)sulfonyl-3,6-dihydro-2<I>H</I>-pyridine-6-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6S)-1-acetyl-3-ethyl-N-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-6-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6S)-1-ethanoyl-3-ethyl-N-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-6-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,6S)-1-acetyl-3-ethyl-N-tosyl-3,6-dihydro-2H-pyridine-6-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C17H22N2O4S/c1-4-14-7-10-16(19(11-14)13(3)20)17(21)18-24(22,23)15-8-5-12(2)6-9-15/h5-10,14,16H,4,11H2,1-3H3,(H,18,21)/t14-,16-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KNAROJKRFLCGPR-HOCLYGCPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.13002836 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C17H22N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1CN(C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@@H]1CN([C@@H](C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)C)C(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.13002836 24 2 2 0 0 0 0 0 1 -1