30385673 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 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 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 9 10 10 11 11 12 12 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 26 27 2 3 6 10 13 12 13 34 20 37 25 27 9 11 28 29 13 30 31 14 15 18 19 16 17 16 32 17 33 35 36 21 38 22 39 24 25 23 40 23 41 42 26 43 44 27 45 46 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 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 46 4.5981 5.5981 3.5981 2.866 4.5981 4.5981 6.3301 2.866 3.732 4.5981 2.866 4.5981 3.732 3.732 5.4641 3.732 5.4641 3.732 2 5.4641 3.732 2 2.866 6.3301 5.4641 7.1962 7.1962 2.654 2.2554 3.9441 4.3426 3.1951 6.001 5.135 3.1951 6.001 4.0611 4.269 1.4631 4.269 1.4631 2.866 6.3301 4.9272 7.7331 7.7331 3 3 3 -1 -1 4 6 -3 -2.5 2 -4 -0 -1.5 1.5 1.5 0.5 0.5 -4.5 -4.5 4.5 -5.5 -5.5 -6 4 5.5 4.5 5.5 -2.4174 -3.1077 -3.0826 -2.3923 1.81 1.81 -1.31 0.19 0.19 4.31 -4.19 -4.19 -5.81 -5.81 -6.62 3.38 5.81 4.19 5.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 11 11 12 12 14 15 18 19 20 20 21 22 24 26 25 27 14 15 18 19 16 17 16 17 21 22 24 25 23 23 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 562 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 2 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 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04104000000C08C1DA043CC192C81002A80235775470C2803031122008D8393874980860F2C09191942008609400C8C8071888808E00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-N-[4-(3-pyridylsulfamoyl)phenyl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-N-[4-(3-pyridinylsulfamoyl)phenyl]propanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-<I>N</I>-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-N-[4-(pyridin-3-ylsulfamoyl)phenyl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-phenyl-N-[4-(3-pyridylsulfamoyl)phenyl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19N3O3S/c24-20(13-8-16-5-2-1-3-6-16)22-17-9-11-19(12-10-17)27(25,26)23-18-7-4-14-21-15-18/h1-7,9-12,14-15,23H,8,13H2,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UWPVFAKOFGOLFE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.11471265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CN=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CN=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 381.11471265 27 0 0 0 0 0 0 0 1 -1