60258824 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 16 8 8 8 7 7 7 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 4 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 20 20 21 21 21 22 22 22 23 2 3 6 11 16 16 17 32 22 33 19 23 9 10 24 25 12 13 16 26 27 14 15 14 28 15 29 30 31 18 19 20 21 34 23 35 36 37 38 39 40 41 42 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 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 5.4641 6.4641 4.4641 5.4641 3.732 5.4641 4.5981 5.4641 5.4641 4.5981 5.4641 4.5981 6.3301 4.5981 6.3301 4.5981 3.732 2.866 4.5981 2.866 2 6.3301 3.732 5.6762 6.0747 4.386 3.9875 4.0611 6.8671 4.0611 6.8671 3.1951 4.9272 5.135 2.3291 2.31 1.4631 1.69 6.6401 6.8671 6.0201 3.732 3.75 3.75 3.75 -2.25 -2.25 4.75 -4.75 -0.25 0.75 -0.75 2.75 1.25 1.25 2.25 2.25 -1.75 -3.25 -3.75 -3.75 -4.75 -3.25 5.25 -5.25 -0.8326 -0.1423 -0.1674 -0.8577 0.94 0.94 2.56 2.56 -1.94 5.06 -3.44 -5.06 -2.7131 -2.94 -3.7869 4.7131 5.56 5.7869 -5.87 8 8 8 8 8 8 8 8 8 8 8 8 7 7 9 9 11 11 12 13 17 17 18 20 19 23 12 13 14 15 14 15 18 19 20 23 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 481 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C400000000000000001C000001E04104000000C08C1DA043EC192C81002A80235775470C2803031122008D8B9387498086072C09191942008609400C8C8071888808E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methyl-3-pyridyl)-3-[4-(methylsulfamoyl)phenyl]propanamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methyl-3-pyridinyl)-3-[4-(methylsulfamoyl)phenyl]propanamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(4-methylpyridin-3-yl)-3-[4-(methylsulfamoyl)phenyl]propanamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methylpyridin-3-yl)-3-[4-(methylsulfamoyl)phenyl]propanamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methylpyridin-3-yl)-3-[4-(methylsulfamoyl)phenyl]propanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(4-methyl-3-pyridyl)-3-[4-(methylsulfamoyl)phenyl]propionamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H19N3O3S/c1-12-9-10-18-11-15(12)19-16(20)8-5-13-3-6-14(7-4-13)23(21,22)17-2/h3-4,6-7,9-11,17H,5,8H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LQMFXKWPULOMDD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.11471265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H19N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 333.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=NC=C1)NC(=O)CCC2=CC=C(C=C2)S(=O)(=O)NC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C=NC=C1)NC(=O)CCC2=CC=C(C=C2)S(=O)(=O)NC 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 2021.05.07 333.11471265 23 0 0 0 0 0 0 0 1 -1