67192920 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 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 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 28 28 2 3 5 9 26 8 31 14 15 16 26 41 10 29 30 11 12 13 15 18 32 19 33 17 34 17 20 35 18 19 36 37 38 21 22 23 39 24 40 25 42 25 43 44 27 28 45 46 47 2 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 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 3.732 4.732 2.732 2 3.732 5.4641 3.732 4.5981 3.732 4.5981 2.866 4.5981 3.732 4.5981 5.4641 3.732 3.732 2.866 4.5981 4.5981 5.4641 3.732 5.4641 3.732 4.5981 2.866 2.866 2 4.8101 5.2087 3.1951 2.3291 5.135 3.1951 6.001 3.1951 2.3291 5.135 6.001 3.1951 4.269 6.001 3.1951 4.5981 3.403 1.4631 2 -0.75 -0.75 -0.75 -4.75 0.25 3.25 -4.75 0.75 -1.75 1.75 -2.25 -2.25 2.25 3.75 2.25 -3.75 3.25 -3.25 -3.25 4.75 5.25 5.25 6.25 6.25 6.75 -5.25 -6.25 -6.75 0.1674 0.8577 0.56 -1.94 -1.94 1.94 1.94 3.56 -3.56 -3.56 4.94 4.94 -5.06 6.56 6.56 7.37 -6.56 -6.44 -7.37 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 9 10 10 11 12 13 14 16 16 20 20 21 22 23 24 14 15 11 12 13 15 18 19 17 17 18 19 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 617 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 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04104000000C08C1DE043CC192C81002A80335775470C2803031022008D8B83864D80820E2C0D191842008609400C8C8871080C00E00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(6-phenyl-3-pyridyl)methylsulfamoyl]phenyl]prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(6-phenyl-3-pyridinyl)methylsulfamoyl]phenyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-[(6-phenylpyridin-3-yl)methylsulfamoyl]phenyl]prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(6-phenylpyridin-3-yl)methylsulfamoyl]phenyl]prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(6-phenylpyridin-3-yl)methylsulfamoyl]phenyl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-[(6-phenyl-3-pyridyl)methylsulfamoyl]phenyl]acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H19N3O3S/c1-2-21(25)24-18-9-11-19(12-10-18)28(26,27)23-15-16-8-13-20(22-14-16)17-6-4-3-5-7-17/h2-14,23H,1,15H2,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CTTZDFRLUXGNLE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.11471265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H19N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=CN=C(C=C2)C3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=CN=C(C=C2)C3=CC=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 2021.10.14 393.11471265 28 0 0 0 0 0 0 0 1 -1