69934674 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 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 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 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 15 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 26 27 27 28 3 4 6 19 14 10 14 35 13 36 19 27 9 10 29 30 11 31 32 33 34 15 16 13 14 17 18 22 37 23 38 20 39 21 40 25 21 41 42 24 43 24 44 45 26 46 28 47 28 48 49 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 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 10.6603 8.0622 10.1603 11.1603 7.1962 9.7942 11.5263 5.4641 4.5981 6.3301 3.732 8.9282 9.7942 8.0622 2.866 3.732 8.9282 10.6603 11.5263 9.7942 10.6603 2 2.866 2 12.3923 13.2583 12.3923 13.2583 5.0656 5.8626 4.9966 4.1996 6.7287 5.9316 7.1962 9.2573 2.866 4.269 8.3913 11.1972 9.7942 11.1972 1.4631 2.866 1.4631 12.3923 13.7953 12.3923 13.7953 0.75 0.25 1.616 -0.116 -1.25 0.25 2.25 -1.25 -0.75 -0.75 -1.25 -1.25 -0.75 -0.75 -0.75 -2.25 -2.25 -1.25 1.25 -2.75 -2.25 -1.25 -2.75 -2.25 0.75 1.25 2.75 2.25 -1.725 -1.725 -0.2751 -0.2751 -0.2751 -0.2751 -1.87 0.56 -0.13 -2.56 -2.56 -0.94 -3.37 -2.56 -0.94 -3.37 -2.56 0.13 0.94 3.37 2.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 11 12 12 13 15 16 17 18 19 20 22 23 25 26 27 19 27 15 16 13 17 18 22 23 20 21 25 21 24 24 26 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 584 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04104000000C08C1DA043CC192C81002A80235775470CAD03035022008D8B93864D80820FAC0D591842188609600C8C9C71888808E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-phenylpropyl)-2-(2-pyridylsulfonylamino)benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-phenylpropyl)-2-(2-pyridinylsulfonylamino)benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-(3-phenylpropyl)-2-(pyridin-2-ylsulfonylamino)benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-phenylpropyl)-2-(pyridin-2-ylsulfonylamino)benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-phenylpropyl)-2-(pyridin-2-ylsulfonylamino)benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-(3-phenylpropyl)-2-(2-pyridylsulfonylamino)benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H21N3O3S/c25-21(23-16-8-11-17-9-2-1-3-10-17)18-12-4-5-13-19(18)24-28(26,27)20-14-6-7-15-22-20/h1-7,9-10,12-15,24H,8,11,16H2,(H,23,25) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VNRSXWSNHRUZQP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CCCNC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=CC=N3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)CCCNC(=O)C2=CC=CC=C2NS(=O)(=O)C3=CC=CC=N3 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 2021.05.07 395.13036271 28 0 0 0 0 0 0 0 1 -1