60552884 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 16 9 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 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 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 14 15 15 16 16 16 17 17 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 29 29 30 3 4 6 9 26 18 13 34 11 18 43 25 30 12 15 11 12 17 31 32 33 20 35 36 16 18 37 38 19 39 21 40 41 19 42 44 22 23 24 25 26 45 27 46 29 47 48 28 28 49 50 30 51 52 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 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 47 48 49 50 51 52 6.3301 8.9282 7.3301 5.3301 2.866 6.3301 4.5981 3.732 6.3301 5.4641 4.5981 5.4641 7.1962 3.732 7.1962 2.866 6.3301 3.732 7.1962 7.1962 2.866 8.0622 6.3301 2 3.732 8.0622 6.3301 7.1962 2 2.866 4.386 3.9875 4.9272 5.7932 7.4082 7.8067 3.9441 4.3426 7.7331 2.654 2.2554 6.3301 5.135 7.7331 8.5991 5.7932 1.4631 4.269 5.7932 7.1962 1.4631 2.866 2.25 6.75 2.25 2.25 -1.75 3.25 -1.75 -6.25 1.25 -0.25 -0.75 0.75 3.75 -3.25 0.75 -3.75 -0.75 -2.25 -0.25 4.75 -4.75 5.25 5.25 -5.25 -5.25 6.25 6.25 6.75 -6.25 -6.75 -0.1674 -0.8577 1.06 3.56 3.1674 3.8577 -3.8326 -3.1423 1.06 -3.1674 -3.8577 -1.37 -2.06 -0.56 4.94 4.94 -4.94 -4.94 6.56 7.37 -6.56 -7.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 15 17 20 20 21 21 22 23 24 26 27 29 25 30 12 15 12 17 19 19 22 23 24 25 26 27 29 28 28 30 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31004000000000000000000000000000000000003C608000000000000001D000001F04104000000C00C1DA0C3C8192C81002A80231775470C2803031022008D8B93864980820F2C09191842008609600C8C8071889008E00000080000000000000010000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(3-pyridyl)propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(3-pyridinyl)propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-pyridin-3-ylpropanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-pyridin-3-ylpropanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-pyridin-3-yl-propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[3-[(3-fluorobenzyl)sulfamoyl]benzyl]-3-(3-pyridyl)propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H22FN3O3S/c23-20-7-1-4-18(12-20)16-26-30(28,29)21-8-2-5-19(13-21)15-25-22(27)10-9-17-6-3-11-24-14-17/h1-8,11-14,26H,9-10,15-16H2,(H,25,27) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MRIXIITYYUATQH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.13659091 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H22FN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)F)CNS(=O)(=O)C2=CC=CC(=C2)CNC(=O)CCC3=CN=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC(=C1)F)CNS(=O)(=O)C2=CC=CC(=C2)CNC(=O)CCC3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 96.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.13659091 30 0 0 0 0 0 0 0 1 -1