54695989 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 16 8 8 8 8 8 8 7 7 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 2 3 3 4 4 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 22 23 25 25 25 5 6 9 19 13 18 38 24 25 24 10 13 15 39 40 11 26 27 12 28 29 16 17 14 18 20 21 30 22 31 23 32 21 22 23 24 33 34 35 36 37 41 42 43 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 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 5.4641 2.866 4.5981 2 6.4641 4.4641 3.732 4.5981 5.4641 4.5981 5.4641 5.4641 3.732 3.732 5.4641 6.3301 4.5981 4.5981 5.4641 2.866 5.4641 6.3301 4.5981 2.866 2 3.9875 4.386 6.0747 5.6762 6.001 6.8671 4.0611 2.2554 2.654 6.001 6.8671 4.0611 5.135 6.001 4.9272 2.62 2 1.38 -4.345 1.155 4.155 4.655 -4.345 -4.345 4.655 1.155 -5.345 0.155 -0.345 -1.345 1.655 2.655 1.655 -1.845 -1.845 3.155 -3.345 3.155 2.655 -2.845 -2.845 4.155 5.655 0.2627 -0.4276 -0.4527 0.2376 1.345 -1.535 -1.535 3.2627 2.5724 2.965 -3.155 -3.155 4.465 -5.655 -5.655 5.655 6.275 5.655 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 14 15 16 17 18 19 19 13 15 16 17 14 18 21 22 23 21 22 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 684 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000000000000304000000000000000010000001E04104800000C04C1D806320983000602880221D65870C200102022000888190800C808243280911184200024C6008899073780800E10000000000000002000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[4-hydroxy-2-oxo-1-[2-(4-sulfamoylphenyl)ethyl]-3-pyridyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-hydroxy-2-oxo-1-[2-(4-sulfamoylphenyl)ethyl]-3-pyridinyl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[4-hydroxy-2-oxo-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-3-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[4-hydroxy-2-oxo-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-3-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 2-[4-oxidanyl-2-oxidanylidene-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-3-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-hydroxy-2-keto-1-[2-(4-sulfamoylphenyl)ethyl]-3-pyridyl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H18N2O6S/c1-24-15(20)10-13-14(19)7-9-18(16(13)21)8-6-11-2-4-12(5-3-11)25(17,22)23/h2-5,7,9,19H,6,8,10H2,1H3,(H2,17,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NFWRONQQUZEAKS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.08855747 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H18N2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CC1=C(C=CN(C1=O)CCC2=CC=C(C=C2)S(=O)(=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)CC1=C(C=CN(C1=O)CCC2=CC=C(C=C2)S(=O)(=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 135 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 366.08855747 25 0 0 0 0 0 0 0 1 -1