24687460 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 16 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 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 29 29 29 2 3 5 8 19 9 10 19 23 42 23 26 11 12 18 30 31 14 15 13 32 16 33 17 19 20 34 21 35 17 36 37 24 38 22 39 22 40 41 25 43 44 27 45 28 29 28 46 47 48 49 50 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 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 46 47 48 49 50 7.1962 8.1962 6.1962 4.5981 7.1962 5.4641 3.732 7.1962 6.3301 8.0622 6.3301 8.0622 6.3301 8.9282 8.0622 8.0622 7.1962 6.3301 5.4641 9.7942 8.9282 9.7942 4.5981 5.4641 4.5981 2.866 3.732 2.866 2 5.7196 6.1181 5.7932 8.5991 8.9282 7.5252 8.5991 7.1962 6.8671 10.3312 8.9282 10.3312 6.001 5.4641 4.9272 5.135 3.732 2.3291 2.31 1.4631 1.69 1.5 1.5 1.5 -1 2.5 -2.5 -2.5 0.5 3 3 -0 -0 -1 2.5 4 -1 -1.5 4 -1.5 3 4.5 4 -3 4.5 -4 -3 -4.5 -4 -2.5 3.1077 2.4174 0.31 0.31 1.88 4.31 -1.31 -2.12 4.31 2.69 5.12 4.31 -2.81 5.12 4.19 -4.31 -5.12 -4.31 -1.9631 -2.19 -3.0369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 10 10 11 12 13 14 15 16 20 21 23 25 26 27 23 26 11 12 14 15 13 16 17 20 21 17 22 22 25 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 655 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04104000000C08C1DE0433F192C81002A80327727470C280392502200998393864D88820F2C09D91842108689502C8C9A71888008E00000080000000000000010000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[allyl(phenyl)sulfamoyl]-N-(6-methyl-2-pyridyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-methyl-2-pyridinyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(6-methylpyridin-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-methylpyridin-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(6-methylpyridin-2-yl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[allyl(phenyl)sulfamoyl]-N-(6-methyl-2-pyridyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21N3O3S/c1-3-15-25(19-11-5-4-6-12-19)29(27,28)20-13-8-10-18(16-20)22(26)24-21-14-7-9-17(2)23-21/h3-14,16H,1,15H2,2H3,(H,23,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XOGAKXAJIGOVQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.13036271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N(CC=C)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC(=CC=C1)NC(=O)C2=CC(=CC=C2)S(=O)(=O)N(CC=C)C3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 407.13036271 29 0 0 0 0 0 0 0 1 -1