56446153 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 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 6 1 1 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 2 3 3 6 7 8 8 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 25 25 26 26 27 28 28 28 4 5 9 19 17 18 24 10 10 13 15 17 16 40 24 12 13 16 29 14 30 31 32 33 15 34 35 36 37 38 39 18 20 21 22 23 41 25 42 26 43 24 44 27 45 27 46 28 47 48 49 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 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 11 12 13 16 29 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5.4641 7.1962 9.8418 5.9641 4.9641 12.0932 11.9121 8.0622 6.3301 11.5054 7.1962 8.0622 7.1962 8.9282 8.9282 6.3301 8.0622 8.9282 4.5981 9.0327 4.5981 3.732 10.0109 10.5109 3.732 2.866 2.866 2 6.6592 8.4607 7.6636 6.5856 6.9841 9.5388 9.1403 9.1403 9.5388 5.7196 6.1181 6.8671 8.572 5.135 3.732 10.2631 3.732 2.3291 2.31 1.4631 1.69 2.1012 -2.8988 -2.492 2.9672 1.2352 -3.9397 -2.2171 -1.3988 1.6012 -3.1307 0.1012 0.6012 -0.8988 0.1012 -0.8988 0.6012 -2.3988 -2.8988 2.6012 -3.8933 3.6012 2.1012 -4.1012 -3.2352 4.1012 2.6012 3.6012 4.1012 -0.2088 1.0762 1.0762 -0.7911 -1.4814 -0.0064 0.6838 -1.4814 -0.7911 0.7089 0.0186 1.9112 -4.3082 3.9112 1.4812 -4.6676 4.7212 2.2912 4.6382 4.4112 3.5643 8 8 3 8 8 8 8 8 8 8 8 8 3 3 11 18 19 19 20 21 22 23 25 26 18 24 16 20 21 22 23 25 26 24 27 27 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 666 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001200000003C400000000000000001C000001E04144000000D04C1D8043285835044428902A1525372C208102C2200288899CE6CCA0E263284F5BF8F3928E4D61198E987BC97020E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-N-[[1-(5-nitrofuran-2-carbonyl)-3-piperidyl]methyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-N-[[1-[(5-nitro-2-furanyl)-oxomethyl]-3-piperidinyl]methyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-<I>N</I>-[[1-(5-nitrofuran-2-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-N-[[1-(5-nitrofuran-2-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-N-[[1-(5-nitrofuran-2-yl)carbonylpiperidin-3-yl]methyl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methyl-N-[[1-(5-nitro-2-furoyl)-3-piperidyl]methyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O6S/c1-13-4-6-15(7-5-13)28(25,26)19-11-14-3-2-10-20(12-14)18(22)16-8-9-17(27-16)21(23)24/h4-9,14,19H,2-3,10-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IAWNQVVIWCYYKC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.11510657 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)NCC2CCCN(C2)C(=O)C3=CC=C(O3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)NCC2CCCN(C2)C(=O)C3=CC=C(O3)[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 2021.05.07 407.11510657 28 1 0 1 0 0 0 0 1 -1