70654963 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 53 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 20 20 21 21 23 23 24 24 25 26 26 27 22 3 4 6 11 19 9 30 19 23 39 25 27 10 28 29 12 13 17 18 15 31 16 32 15 16 19 33 34 20 35 21 36 22 37 22 38 24 25 26 40 41 27 42 43 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 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 3 3 2 4 3 3 4.732 3.866 3.866 3.866 3 4.732 3 3.866 4.732 3 3.866 2.134 3.866 3.866 2.134 3 4.732 5.5981 3.866 5.5981 4.732 4.0781 4.4766 2.4631 5.269 2.4631 5.269 2.4631 4.403 1.597 4.403 1.597 5.269 6.135 3.3291 6.135 4.732 -6.5 -2.5 -2.5 -2.5 3.5 -1.5 3.5 6 -1 -0 -3.5 0.5 0.5 2 1.5 1.5 -4 -4 3 -5 -5 -5.5 4.5 5 5 6 6.5 -1.5826 -0.8923 -1.19 0.19 0.19 1.81 1.81 -3.69 -3.69 -5.31 -5.31 3.19 4.69 4.69 6.31 7.12 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 13 14 14 17 18 20 21 23 23 24 26 25 27 12 13 17 18 15 16 15 16 20 21 22 22 24 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 580 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004002000000000000000000000000000000003C608000000000000001D000001E04304000000C08C3DA043CC192C81002A80235775470C2803035122008D8B93874D80860F2C09591942108609400C8C9871888008E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-iodophenyl)sulfonylamino]methyl]-N-(3-pyridyl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-iodophenyl)sulfonylamino]methyl]-N-(3-pyridinyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-iodophenyl)sulfonylamino]methyl]-<I>N</I>-pyridin-3-ylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-iodophenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-iodophenyl)sulfonylamino]methyl]-N-pyridin-3-yl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[(4-iodophenyl)sulfonylamino]methyl]-N-(3-pyridyl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16IN3O3S/c20-16-7-9-18(10-8-16)27(25,26)22-12-14-3-5-15(6-4-14)19(24)23-17-2-1-11-21-13-17/h1-11,13,22H,12H2,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GODGHHAYWOJQAG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 492.99571 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16IN3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 493.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC=C(C=C3)I SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CN=C1)NC(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC=C(C=C3)I 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 2021.10.14 492.99571 27 0 0 0 0 0 0 0 1 -1