60258533 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 16 8 8 8 7 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 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 17 19 19 20 20 21 22 22 23 23 23 24 2 3 5 10 18 8 9 18 19 39 21 24 13 25 26 14 27 28 11 12 16 29 17 30 31 32 33 34 35 36 16 17 18 37 38 20 21 22 23 40 24 41 42 43 44 45 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 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 4.5981 5.5981 3.5981 5.4641 4.5981 3.732 4.5981 5.4641 3.732 4.5981 5.4641 3.732 5.4641 3.732 4.5981 5.4641 3.732 4.5981 3.732 2.866 4.5981 2.866 2 3.732 5.6762 6.0747 3.1215 3.52 6.001 3.1951 6.0841 5.4641 4.8441 4.352 3.732 3.112 6.001 3.1951 3.1951 5.135 2.3291 2.31 1.4631 1.69 3.732 2.5 2.5 2.5 -2 3.5 -2 -4.5 4 4 1.5 1 1 5 5 -0.5 -0 0 -1.5 -3 -3.5 -3.5 -4.5 -3 -5 3.4174 4.1077 4.1077 3.4174 1.31 1.31 5 5.62 5 5 5.62 5 -0.31 -0.31 -1.69 -3.19 -4.81 -2.4631 -2.69 -3.5369 -5.62 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 11 12 15 15 19 19 20 22 21 24 11 12 16 17 16 17 20 21 22 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 506 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C400000000000000001C000001E04104000000C08C1DA043EC192C81002A80235775470C2803035122008D8393874D8086072C09591942108609400C8C9871888008E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(diethylsulfamoyl)-N-(4-methyl-3-pyridyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(diethylsulfamoyl)-N-(4-methyl-3-pyridinyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(diethylsulfamoyl)-<I>N</I>-(4-methylpyridin-3-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(diethylsulfamoyl)-N-(4-methylpyridin-3-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(diethylsulfamoyl)-N-(4-methylpyridin-3-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(diethylsulfamoyl)-N-(4-methyl-3-pyridyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H21N3O3S/c1-4-20(5-2)24(22,23)15-8-6-14(7-9-15)17(21)19-16-12-18-11-10-13(16)3/h6-12H,4-5H2,1-3H3,(H,19,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HKWZWQLGNNOSLB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=C(C=CN=C2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC2=C(C=CN=C2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 347.13036271 24 0 0 0 0 0 0 0 1 -1