71296115 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 17 17 17 16 8 8 7 7 7 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 2 3 4 4 4 4 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 26 27 27 28 48 49 50 5 6 18 23 10 11 14 12 13 37 15 22 12 29 30 13 31 32 33 34 35 36 15 17 16 19 20 21 38 19 22 39 21 40 41 42 24 25 26 43 27 44 28 45 28 46 47 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 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 47 48 49 50 10.0998 3.5425 10.0998 4.9499 5.4499 4.4499 1.4695 1.4926 3.2179 0.6093 2.3412 0.6209 2.3528 1.4579 2.3519 2.3519 0.5518 4.0839 3.2179 1.4579 0.5518 4.0839 5.816 5.816 6.682 6.682 7.548 7.548 0.3905 0 2.953 2.5465 0.0091 0.4156 2.5716 2.9621 1.4998 0.0161 3.2179 1.4651 0.0161 4.6208 5.279 6.682 6.682 8.0849 8.0849 11.0998 4.5425 11.0998 6.4039 0 3.8854 8.173 7.307 9.039 5.1384 3.1385 6.173 4.6284 4.6485 3.6285 3.6485 6.1383 6.673 7.673 6.6522 7.673 8.173 8.2077 7.6938 6.673 8.673 9.673 8.173 10.173 8.673 9.673 5.2086 4.5137 4.5479 5.2335 3.7291 3.0435 3.0684 3.7632 2.5186 6.3401 8.793 8.8276 8.0059 6.363 9.983 7.553 10.793 8.363 9.983 6.4039 0 3.8854 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 14 15 16 16 17 18 18 20 23 23 24 25 26 27 15 22 15 17 16 19 20 21 19 22 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 535 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004600000000000000000000000000000000003C7881000000000000B1F400001C04100000000C08C15E043CC1F3C8100AA00334674470C28020311A3008D8BC2874980860E2E09191942008609000E8C8071080800E00000040000200200000008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-8-piperazin-1-yl-quinoline;trihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-8-(1-piperazinyl)quinoline;trihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-8-piperazin-1-ylquinoline;trihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-8-piperazin-1-ylquinoline;trihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(phenylsulfonyl)-8-piperazin-1-yl-quinoline;trihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-besyl-8-piperazino-quinoline;trihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19N3O2S.3ClH/c23-25(24,16-6-2-1-3-7-16)17-13-15-5-4-8-18(19(15)21-14-17)22-11-9-20-10-12-22;;;/h1-8,13-14,20H,9-12H2;3*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FKYDNTUQAVEHFZ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.049831 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H22Cl3N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 462.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=CC=CC3=CC(=CN=C32)S(=O)(=O)C4=CC=CC=C4.Cl.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1)C2=CC=CC3=CC(=CN=C32)S(=O)(=O)C4=CC=CC=C4.Cl.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.049831 28 0 0 0 0 0 0 0 4 -1