2534258 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 16 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 7 -1 11 1 1 1 1 1 2 2 5 6 7 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 21 21 22 23 24 24 24 3 4 10 12 19 22 18 20 11 11 13 18 29 20 30 22 14 15 16 17 16 25 17 26 27 28 19 21 24 23 31 23 32 33 34 35 2 2 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 4.9483 3.2733 5.9483 3.9483 3.2163 6.6804 3.4013 2 4.9483 4.9483 2.9945 4.9483 4.9483 5.8144 4.0823 5.8144 4.0823 4.0823 4.0823 5.8144 4.8913 3.5823 4.5823 5.8144 6.3513 3.5454 6.3513 3.5454 5.4853 4.4114 5.481 4.9467 6.4344 5.8144 5.1944 3.1307 -2.9571 3.1307 3.1307 -0.8693 4.1307 -5.6307 -4.6126 -0.8693 4.1307 -4.7172 2.1307 0.1307 1.6307 1.6307 0.6307 0.6307 -1.3693 -2.3693 4.6307 -2.9571 -3.9081 -3.9081 5.6307 1.9407 1.9407 0.3207 0.3207 -1.1793 4.4407 -2.7655 -4.4097 5.6307 6.2507 5.6307 8 8 8 8 8 8 8 8 8 8 8 2 2 12 12 13 13 14 15 19 21 22 19 22 14 15 16 17 16 17 21 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073380040000000000000000000000000012000000030000000000000000001C000001E0414400000080C81D00032C582D044428900A5525372C208102D2200288819C66CCA0E2632C4B5BF8F3928E4D411D8E987BC17020000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(acetylsulfamoyl)phenyl]-5-nitro-furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(acetylsulfamoyl)phenyl]-5-nitro-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[4-(acetylsulfamoyl)phenyl]-5-nitrofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(acetylsulfamoyl)phenyl]-5-nitrofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(ethanoylsulfamoyl)phenyl]-5-nitro-furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[4-(acetylsulfamoyl)phenyl]-5-nitro-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H11N3O7S/c1-8(17)15-24(21,22)10-4-2-9(3-5-10)14-13(18)11-6-7-12(23-11)16(19)20/h2-7H,1H3,(H,14,18)(H,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ARLJRHBBHNOZOY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.03177087 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H11N3O7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.03177087 24 0 0 0 0 0 0 0 1 -1