11256720 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 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 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 2 3 15 20 7 8 11 9 10 34 12 19 9 26 27 10 28 29 30 31 32 33 12 14 13 16 17 18 35 16 19 36 18 37 38 39 21 22 23 40 24 41 25 42 25 43 44 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 6.3981 6.8981 5.8981 2.9176 2.9408 4.666 2.0574 3.7894 2.069 3.8009 2.9061 3.8 3.8 2 5.5321 4.666 2.9061 2 5.5321 7.2641 7.2641 8.1301 8.1301 8.9962 8.9962 1.8387 1.4482 4.4012 3.9947 1.4572 1.8637 4.0197 4.4102 2.9479 1.4643 4.666 2.9132 1.4643 6.069 6.7272 8.1301 8.1301 9.5331 9.5331 1.8272 0.9612 2.6932 -1.2074 -3.2072 -0.1728 -1.7174 -1.6973 -2.7173 -2.6973 -0.2075 0.3272 1.3272 0.3064 1.3272 1.8272 1.8619 1.348 0.3272 2.3272 3.3272 1.8272 3.8272 2.3272 3.3272 -1.1373 -1.8321 -1.7979 -1.1123 -2.6167 -3.3023 -3.2774 -2.5826 -3.8272 -0.0057 2.4472 2.4818 1.6601 0.0172 3.6372 1.2072 4.4472 2.0172 3.6372 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 11 11 12 13 13 14 15 15 17 20 20 21 22 23 24 12 19 12 14 13 16 17 18 16 19 18 21 22 23 24 25 25 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 1 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 00000371E07B30004000000000000000000000000000000000003C7881000000000000B1F400001C04100000000C08C15E043CC1F3C8100AA00334674470C28020311A3008D8BC2874980860E2E09191942008609000E8C8071080800E00000040000200200000008000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-8-piperazin-1-yl-quinoline IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-8-(1-piperazinyl)quinoline IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-8-piperazin-1-ylquinoline IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(benzenesulfonyl)-8-piperazin-1-ylquinoline IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-(phenylsulfonyl)-8-piperazin-1-yl-quinoline IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-besyl-8-piperazino-quinoline InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19N3O2S/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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JJZFWROHYSMCMU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.11979803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.4 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 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 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 2021.10.14 353.11979803 25 0 0 0 0 0 0 0 1 -1