51396079 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 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 6 -1 7 -1 11 1 1 1 1 1 2 2 5 6 7 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 17 18 19 20 20 21 22 23 24 24 24 3 4 10 12 19 21 18 23 11 11 13 18 29 23 21 14 15 16 17 16 25 17 26 27 28 19 20 22 30 22 31 24 32 33 34 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 10 -1 1 23 6 24 3 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 3.732 3.675 4.732 2.732 2 4.5981 3.5471 4.9483 3.732 3.732 3.9538 3.732 3.732 2.866 4.5981 2.866 4.5981 2.866 2.866 2.057 3.366 2.366 4.5981 5.4641 2.3291 5.135 2.3291 5.135 4.269 1.4674 2.0016 5.1541 6.001 5.7741 3.1307 -2.9571 3.1307 3.1307 -0.8693 5.6307 -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 -2.9571 -3.9081 -3.9081 4.6307 4.1307 1.9407 1.9407 0.3207 0.3207 -1.1793 -2.7655 -4.4097 3.5938 3.8207 4.6676 8 8 1 8 8 8 8 8 8 8 8 8 2 2 10 12 12 13 13 14 15 19 20 21 19 21 23 14 15 16 17 16 17 20 22 22 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 615 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073380040000000000000000000000000012000000030000000000000000001C000001E0414400000080C81D00032C582D04442A900A5725372C208102D2200288819D66CCA0E2632C4B5BF8F3928E4D411D8E987BC17020000040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(5-nitrofuran-2-carbonyl)amino]phenyl]sulfonylethanimidate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[[(5-nitro-2-furanyl)-oxomethyl]amino]phenyl]sulfonylethanimidate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-[(5-nitrofuran-2-carbonyl)amino]phenyl]sulfonylethanimidate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(5-nitrofuran-2-carbonyl)amino]phenyl]sulfonylethanimidate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(5-nitrofuran-2-yl)carbonylamino]phenyl]sulfonylethanimidate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(5-nitro-2-furoyl)amino]phenyl]sulfonylacetimidate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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)/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ARLJRHBBHNOZOY-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.02394584 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H10N3O7S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 166 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.02394584 24 0 0 0 1 0 1 0 1 -1