44263518 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 35 17 17 16 8 8 8 8 7 6 6 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 2 3 4 4 4 4 7 7 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 30 30 31 31 33 34 34 34 32 25 29 5 6 9 17 20 51 20 10 11 12 15 35 13 16 36 14 37 38 14 20 39 18 19 21 22 23 24 25 40 26 41 27 42 28 43 30 44 31 45 29 29 46 32 47 32 48 33 49 33 50 34 52 53 54 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 10 9 12 15 35 1 1 11 9 16 13 36 2 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 2 8.9282 10.6603 6.3301 7.3301 5.3301 4.5981 3.732 6.3301 7.1962 5.4641 7.1962 5.4641 6.3301 8.0622 4.5981 6.3301 8.0622 8.9282 4.5981 4.5981 3.732 5.4641 7.1962 8.9282 9.7942 3.732 2.866 9.7942 5.4641 7.1962 2.866 6.3301 6.3301 7.7331 5.4641 7.8067 7.4082 6.3301 7.5252 8.9282 5.135 3.732 4.9272 7.7331 10.3312 3.732 2.3291 4.9272 7.7331 4.0611 5.7101 6.3301 6.9501 -0.655 -1.655 -0.655 -0.155 -0.155 -0.155 3.845 2.345 0.845 1.345 1.345 2.345 2.345 2.845 0.845 0.845 -1.155 -0.155 1.345 2.845 -0.155 1.345 -1.655 -1.655 -0.655 0.845 -0.655 0.845 -0.155 -2.655 -2.655 -0.155 -3.155 -4.155 1.655 0.725 2.2373 2.9276 3.465 -0.465 1.965 -0.465 1.965 -1.345 -1.345 1.155 -1.275 1.155 -2.965 -2.965 4.155 -4.155 -4.775 -4.155 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 15 15 16 16 17 17 18 19 21 22 23 24 25 26 27 28 30 31 15 16 18 19 21 22 23 24 25 26 27 28 30 31 29 29 32 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 863 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 1 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 00000371E07A38004610000000000000000000000000000000003060C1000000000000015000001E0640480001AC2AC1D824320982000202880220D20870C20010200504088A590806E808243A819311847008668000889B9798C8A08E16000020000000042C00004000000008000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(p-tolylsulfonyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,6<I>S</I>)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2<I>H</I>-pyridine-5-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,6S)-6-(4-bromophenyl)-2-(3,4-dichlorophenyl)-1-tosyl-3,6-dihydro-2H-pyridine-5-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H20BrCl2NO4S/c1-15-2-9-19(10-3-15)34(32,33)29-23(17-6-12-21(27)22(28)14-17)13-11-20(25(30)31)24(29)16-4-7-18(26)8-5-16/h2-12,14,23-24H,13H2,1H3,(H,30,31)/t23-,24-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LNAQJWDVDQVPBT-ZEQRLZLVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.96735 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H20BrCl2NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 581.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)S(=O)(=O)N2C(CC=C(C2C3=CC=C(C=C3)Br)C(=O)O)C4=CC(=C(C=C4)Cl)Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H](CC=C([C@@H]2C3=CC=C(C=C3)Br)C(=O)O)C4=CC(=C(C=C4)Cl)Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.96735 34 2 2 0 0 0 0 0 1 -1