56279554 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 16 8 8 8 8 8 8 7 7 7 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 6 -1 10 1 1 1 1 1 4 5 5 6 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 25 25 26 26 26 27 2 3 8 16 17 20 27 10 10 14 15 11 17 37 24 12 13 28 14 29 30 15 31 32 33 34 35 36 18 19 20 21 38 22 39 23 24 40 24 41 25 26 27 42 43 44 45 46 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 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 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 36 37 38 39 40 41 42 43 44 45 46 3 2 4 4.732 3.057 2.134 3.866 3 3 3 3 3.866 2.134 3.866 2.134 3 3.866 2.134 3.866 3.866 2.134 3.866 4.675 3 4.366 5.6261 3.366 3.5369 4.4766 4.0781 1.9219 1.5234 4.0781 4.4766 1.5234 1.9219 2.4631 1.597 4.403 1.597 4.403 4.7304 5.4345 6.2158 5.8177 3.0016 -1.2694 -1.2694 -1.2694 2.7306 4.8184 -5.7694 -5.7694 -0.2694 2.7306 -5.2694 1.7306 1.2306 1.2306 0.2306 0.2306 -2.2694 3.2306 -2.7694 -2.7694 4.2306 -3.7694 -3.7694 4.8184 -4.2694 5.7694 4.5094 5.7694 2.0406 1.1229 1.8132 1.8132 1.1229 -0.352 0.3382 0.3382 -0.352 3.0406 -2.4594 -2.4594 -4.0794 -4.0794 6.271 3.9197 4.3178 5.099 6.271 8 8 8 8 8 8 8 8 8 8 8 5 5 16 16 18 19 20 21 22 23 25 20 27 18 19 21 22 23 24 24 25 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B38004000000000000000000000000001200000003C400000000000000001C000001E04144000000C2CE1D80632C582D044428902AD52D372C20810242200288899CE6CCA0E263284F5BF873928E4D61198E9879817020A00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[1-(4-nitrophenyl)sulfonyl-4-piperidyl]furan-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[1-(4-nitrophenyl)sulfonyl-4-piperidinyl]-2-furancarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-<I>N</I>-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-N-(1-nosyl-4-piperidyl)-2-furamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19N3O6S/c1-12-8-11-26-16(12)17(21)18-13-6-9-19(10-7-13)27(24,25)15-4-2-14(3-5-15)20(22)23/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,18,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZTDWFAYEFMQSAJ-UHFFFAOYSA-N 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 2021.05.07 393.09945651 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(OC=C1)C(=O)NC2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(OC=C1)C(=O)NC2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.09945651 27 0 0 0 0 0 0 0 1 -1