55634768 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 16 8 8 8 8 8 8 7 7 7 7 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 6 -1 11 1 1 1 1 1 4 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 2 3 8 17 17 19 21 11 11 12 13 21 22 44 23 24 47 29 14 30 31 15 32 33 16 34 35 16 36 37 38 39 18 20 40 20 21 41 23 42 43 45 46 25 26 27 48 28 49 29 50 29 51 2 2 1 1 1 1 2 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 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 44 45 46 47 48 49 50 51 6.9535 7.8671 6.04 5.5686 3.732 2 3.732 7.3602 4.5981 2.866 2.866 8.3548 6.7725 8.7615 7.1792 8.1737 6.5468 7.0468 5.4641 6.3776 4.5981 3.732 3.732 2.866 2 3.732 2 3.732 2.866 8.3115 8.9564 6.2585 6.3418 9.2755 9.1922 7.2224 6.5776 8.731 8.0028 7.6634 6.5066 3.52 3.1215 5.135 3.9441 4.3426 2.3291 1.4631 4.269 1.4631 4.269 3.6877 3.2809 4.0944 2.5662 1.5717 -6.4283 -6.4283 4.6012 0.0717 -1.9283 -5.9283 4.7058 5.4102 5.6193 6.3238 6.4283 2.7741 1.9081 1.5717 1.165 1.0717 -0.4283 -1.4283 -2.9283 -3.4283 -3.4283 -4.4283 -4.4283 -4.9283 4.0873 4.5558 5.7569 4.9642 5.2726 6.0653 6.9423 6.4738 6.7001 7.0243 1.8433 0.5585 0.1543 -0.536 -0.2383 -2.0109 -1.3207 -1.6183 -3.1183 -3.1183 -4.7383 -4.7383 8 8 8 8 8 8 8 8 8 8 8 4 4 17 18 19 24 24 25 26 27 28 17 19 18 20 20 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 663 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001200000003C400000000000000001C000001E0414400000080CC1D00430C582D044428900A5525372C20810252200288899CE6CCA0E6632C4B5BF973928E4D611D8E9879817020000008000000000000001000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-nitroanilino)ethyl]-5-(1-piperidylsulfonyl)furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-nitroanilino)ethyl]-5-(1-piperidinylsulfonyl)-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(4-nitroanilino)ethyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-nitroanilino)ethyl]-5-piperidin-1-ylsulfonylfuran-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[(4-nitrophenyl)amino]ethyl]-5-piperidin-1-ylsulfonyl-furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(4-nitroanilino)ethyl]-5-piperidinosulfonyl-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H22N4O6S/c23-18(20-11-10-19-14-4-6-15(7-5-14)22(24)25)16-8-9-17(28-16)29(26,27)21-12-2-1-3-13-21/h4-9,19H,1-3,10-13H2,(H,20,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NELWXHNWDNNUME-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.12600561 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H22N4O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)S(=O)(=O)C2=CC=C(O2)C(=O)NCCNC3=CC=C(C=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(CC1)S(=O)(=O)C2=CC=C(O2)C(=O)NCCNC3=CC=C(C=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.12600561 29 0 0 0 0 0 0 0 1 -1