6875112 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 16 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 5 -1 9 1 1 1 1 1 2 2 5 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 18 19 20 3 4 7 10 19 20 9 9 8 25 17 13 11 12 14 21 15 22 14 15 23 24 17 18 19 26 20 27 28 29 2 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 8 -1 7 17 16 26 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 3 5.8147 4 2 2.134 3.866 3 3.866 3 3 2.134 3.866 3 2.134 3.866 4.732 3.866 5.6456 4.8366 6.3147 1.597 4.403 1.597 4.403 2.4631 3.3291 5.7745 4.3758 6.9313 0.1488 4.3512 0.1488 0.1488 -4.3512 -4.3512 1.1488 1.6488 -3.8512 -0.8512 -1.3512 -1.3512 -2.8512 -2.3512 -2.3512 3.1488 2.6488 2.742 4.1433 3.4852 -1.0412 -1.0412 -2.6612 -2.6612 1.4588 2.9588 2.1356 4.5582 3.4204 8 8 8 8 8 8 8 8 8 8 8 2 2 10 10 11 12 13 13 16 16 18 19 20 11 12 14 15 14 15 18 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 461 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 1 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 00000371C073380060000000000000000000000000012000000030000000000000000001C000001C041C4000000C08C55804B0C18012400AA50234634370C30090200A1068881820649A0820A2A0919180200060800028C8071000000800040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-N-[(E)-3-thienylmethyleneamino]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-N-[(E)-3-thiophenylmethylideneamino]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-<I>N</I>-[(<I>E</I>)-thiophen-3-ylmethylideneamino]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-N-[(E)-thiophen-3-ylmethylideneamino]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-nitro-N-[(E)-3-thenylideneamino]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H9N3O4S2/c15-14(16)10-1-3-11(4-2-10)20(17,18)13-12-7-9-5-6-19-8-9/h1-8,13H/b12-7+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JOBYFKGRQHCJLQ-KPKJPENVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.00344812 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H9N3O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)NN=CC2=CSC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)N/N=C/C2=CSC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 311.00344812 20 0 0 0 1 1 0 0 1 -1