25333200 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 16 8 8 8 8 8 8 7 7 7 7 7 6 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 1 1 1 1 1 1 1 6 -1 8 1 12 1 1 1 1 1 4 5 5 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 26 26 27 27 28 29 30 31 32 32 33 33 2 3 10 26 30 31 34 12 12 13 14 17 35 15 16 18 19 20 25 30 62 34 15 36 37 16 38 39 40 41 42 43 24 44 45 25 27 21 46 47 22 48 49 23 50 51 23 52 53 54 55 56 57 58 28 28 29 29 59 60 61 31 32 33 63 34 64 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 8.6962 8.1962 9.1962 8.6962 7.0211 7.1491 5.7478 3.5 5.232 9.5622 6.9641 6.7423 4.366 3.5 5.232 4.366 2.5 6.0981 9.5622 10.4282 10.4282 11.2942 11.2942 2 6.9641 7.8301 6.0981 7.8301 6.9641 7.8301 7.8301 8.6391 8.3301 7.3301 3.19 4.7646 3.9675 2.8894 3.288 5.8426 5.4441 3.9675 4.7646 1.9174 2.6077 8.9516 9.3501 10.8267 10.0297 10.0297 10.8267 11.9048 11.5063 11.5063 11.9048 2.5369 1.69 1.4631 5.5611 8.3671 6.9641 6.4272 9.2288 8.6946 -2.8807 -3.7467 -2.0147 0.1193 2.2071 4.8807 3.8626 0.1193 -0.8807 -3.3807 0.1193 3.9672 0.6193 -0.8807 0.1193 -1.3807 0.1193 -1.3807 -4.3807 -2.8807 -4.8807 -3.3807 -4.3807 0.9853 -0.8807 -2.3807 -2.3807 -1.3807 -2.8807 0.6193 1.6193 2.2071 3.1581 3.1581 0.6562 1.0942 1.0942 -0.773 -1.4633 0.0116 0.7019 -1.8556 -1.8556 -0.0928 -0.4913 -4.273 -4.9633 -2.4058 -2.4058 -5.3556 -5.3556 -3.4884 -2.7981 -4.9633 -4.273 1.2953 1.5223 0.6753 -2.6907 -1.0707 -3.5007 0.4293 2.0155 3.6597 8 8 8 8 8 8 8 8 8 8 8 5 5 18 18 25 26 26 27 31 32 33 31 34 25 27 28 28 29 29 32 33 34 1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 817 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001200000003C588000000000000001C000001E0414400000080CC1D00432C583D044428900A5525372C208102D2200288899CE7CCA0E6632C4B5BF9F392CE4D411D8E987BC17020000040000200000200008000040000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-ethylpiperazin-4-ium-1-yl)-5-(1-piperidylsulfonyl)phenyl]-5-nitro-furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-ethyl-1-piperazin-4-iumyl)-5-(1-piperidinylsulfonyl)phenyl]-5-nitro-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(4-ethylpiperazin-4-ium-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrofuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-ethylpiperazin-4-ium-1-yl)-5-piperidin-1-ylsulfonylphenyl]-5-nitrofuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-ethylpiperazin-4-ium-1-yl)-5-piperidin-1-ylsulfonyl-phenyl]-5-nitro-furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-ethylpiperazin-4-ium-1-yl)-5-piperidinosulfonyl-phenyl]-5-nitro-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H29N5O6S/c1-2-24-12-14-25(15-13-24)19-7-6-17(34(31,32)26-10-4-3-5-11-26)16-18(19)23-22(28)20-8-9-21(33-20)27(29)30/h6-9,16H,2-5,10-15H2,1H3,(H,23,28)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MJAFQVWRTNXIHR-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.19167987 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H30N5O6S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)NC(=O)C4=CC=C(O4)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+]1CCN(CC1)C2=C(C=C(C=C2)S(=O)(=O)N3CCCCC3)NC(=O)C4=CC=C(O4)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 492.19167987 34 0 0 0 0 0 0 0 1 -1