654407 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 52 53 54 55 56 57 58 59 16 8 8 8 8 8 8 8 7 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 21 21 22 23 23 24 24 25 25 26 26 27 27 28 28 30 31 32 32 32 33 33 33 4 5 9 18 11 16 14 17 20 29 32 30 33 12 13 20 22 46 12 14 34 35 36 15 37 38 39 40 19 20 17 41 42 43 44 23 24 21 45 22 25 26 27 47 28 48 31 49 30 50 29 51 29 52 31 53 54 55 56 57 58 59 2 2 1 1 1 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 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 11 2 12 14 34 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 50 51 52 53 54 55 56 57 58 59 8.9962 6.3981 8.1301 8.4962 9.4962 8.1301 12.4602 2.868 8.1301 6.3981 7.2641 7.2641 8.1301 8.1301 7.2641 6.3981 7.2641 9.8622 6.3981 7.2641 5.532 5.532 10.7282 9.8622 4.6381 4.6381 11.5942 10.7282 11.5942 3.732 3.732 13.3263 2 6.7272 6.6535 7.052 8.3422 8.7407 8.3422 8.7407 6.186 5.7875 7.6626 6.8656 6.3981 6.3981 10.7282 9.3252 4.6453 4.6453 12.1312 10.7282 3.1963 13.0163 13.8632 13.6363 2.3079 1.4619 1.6921 0.56 2.06 3.06 1.426 -0.306 -2.94 2.56 -2.9642 0.06 -2.94 1.56 0.56 -0.94 2.06 -1.44 3.06 3.56 1.06 -0.94 -2.44 -1.44 -2.44 0.56 2.06 -0.9053 -2.9747 1.06 2.56 2.06 -2.4608 -1.4192 2.06 -2.4675 1.25 0.6677 -0.0226 -1.5226 -0.8323 1.4774 2.1677 3.6426 2.9523 4.035 4.035 -0.32 -3.56 -0.06 2.37 -0.2854 -3.5946 0.75 3.18 -1.1071 1.5231 1.75 2.5969 -1.9294 -2.1596 -3.0056 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 15 15 18 18 19 21 21 22 23 24 25 26 27 28 30 20 22 12 19 20 23 24 21 22 25 26 27 28 31 30 29 29 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 804 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000000000000346081000000000000814000001E04104000000C1CE1D80632C782C00402880225525070C208102122000888190E6CC80F262AC4F19B87302866D419DAE98790D0030E20800002000200004100000400040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(1,4-dioxan-2-ylmethyl)-4-methoxy-<I>N</I>-[(7-methoxy-2-oxo-1<I>H</I>-quinolin-3-yl)methyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,4-dioxan-2-ylmethyl)-4-methoxy-N-[(7-methoxy-2-oxidanylidene-1H-quinolin-3-yl)methyl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,4-dioxan-2-ylmethyl)-N-[(2-keto-7-methoxy-1H-quinolin-3-yl)methyl]-4-methoxy-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H26N2O7S/c1-29-18-5-7-21(8-6-18)33(27,28)25(14-20-15-31-9-10-32-20)13-17-11-16-3-4-19(30-2)12-22(16)24-23(17)26/h3-8,11-12,20H,9-10,13-15H2,1-2H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IZAZPLRAWSHEBB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.14607235 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H26N2O7S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)S(=O)(=O)N(CC2COCCO2)CC3=CC4=C(C=C(C=C4)OC)NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)S(=O)(=O)N(CC2COCCO2)CC3=CC4=C(C=C(C=C4)OC)NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 474.14607235 33 1 0 1 0 0 0 0 1 -1