17146663 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 4 5 6 7 8 8 9 9 9 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 23 24 25 25 26 26 2 3 8 17 24 27 23 10 10 14 15 22 23 44 27 12 13 16 28 15 29 30 14 31 32 35 36 33 34 37 38 39 18 19 20 40 21 41 22 42 22 43 24 25 26 45 27 46 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 1 2 1 2 1 1 1 1 2 1 1 2 1 1 3 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 3.732 4.732 2.732 3.675 2 3.5471 4.9483 3.732 3.732 3.9538 3.732 2.866 4.5981 4.5981 2.866 3.732 3.732 2.866 4.5981 2.866 4.5981 3.732 2.866 2.866 2.057 2.366 3.366 4.269 2.654 2.2554 5.2087 4.8101 2.2554 2.654 4.8101 5.2087 4.352 3.732 3.112 2.3291 5.135 2.3291 5.135 4.269 1.4674 2.0016 2.3807 2.3807 2.3807 -3.7071 -1.6193 -6.3807 -5.3626 3.3807 -1.6193 -5.4672 5.3807 4.8807 4.8807 3.8807 3.8807 6.3807 1.3807 0.8807 0.8807 -0.1193 -0.1193 -0.6193 -2.1193 -3.1193 -3.7071 -4.6581 -4.6581 5.6907 5.4633 4.773 4.773 5.4633 3.9884 3.2981 3.2981 3.9884 6.3807 7.0007 6.3807 1.1907 1.1907 -0.4293 -0.4293 -1.9293 -3.5155 -5.1597 8 8 8 8 8 8 8 8 8 8 8 4 4 17 17 18 19 20 21 24 25 26 24 27 18 19 20 21 22 22 25 26 27 0 Compound Canonicalized 5 2011.04.04 1 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 393.41426 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 393.099456 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 393.099456 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C17H19N3O6S InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C17H19N3O6S/c1-12-8-10-19(11-9-12)27(24,25)14-4-2-13(3-5-14)18-17(21)15-6-7-16(26-15)20(22)23/h2-7,12H,8-11H2,1H3,(H,18,21) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 IAFISENFAVDZTC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 2.7 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-] SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-] IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 N-[4-[(4-methyl-1-piperidyl)sulfonyl]phenyl]-5-nitro-furan-2-carboxamide IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 N-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]-5-nitro-2-furancarboxamide IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 N-[4-(4-methylpiperidino)sulfonylphenyl]-5-nitro-2-furamide IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-nitro-furan-2-carboxamide Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 1 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 7 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 4 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 643 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 134 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371E07B38004000000000000000000000000001200000003C400000000000000001C000001E04144000000D0CC1D00432C582D044428900A5525372C208102D2200288819CE6CCA0E2632C4B5BF8F3928E4D411D8E987BC17020A00040000000000000008000000000000000000000000 27 0 0 0 0 0 0 0 1 2