3248571 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 53 16 8 8 8 7 7 7 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 2 2 2 3 3 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 4 5 8 20 16 21 9 10 13 11 12 14 17 41 11 27 28 12 29 30 31 32 33 34 15 16 35 36 37 17 38 18 19 19 39 40 22 23 42 43 44 24 45 25 46 26 47 26 48 1 2 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 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 6.3301 6.3301 2.866 7.3301 5.3301 4.5981 4.5981 6.3301 3.732 5.4641 3.732 5.4641 4.5981 4.5981 5.4641 3.732 5.4641 3.732 4.5981 6.3301 2 5.4641 7.1962 5.4641 7.1962 6.3301 3.1215 3.52 5.6762 6.0747 3.52 3.1215 6.0747 5.6762 5.2181 4.5981 3.9781 6.001 3.1951 4.5981 6.8671 1.69 1.4631 2.31 4.9272 7.7331 4.9272 7.7331 -5.5 -1.5 1.5 -1.5 -1.5 2.5 4.5 -0.5 3 3 4 4 1.5 5.5 1 1 0 0 -0.5 -2.5 1 -3 -3 -4 -4 -4.5 3.1077 2.4174 2.4174 3.1077 4.5826 3.8923 3.8923 4.5826 5.5 6.12 5.5 1.31 -0.31 -1.12 -0.19 1.5369 0.69 0.4631 -2.69 -2.69 -4.31 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 13 13 15 16 17 18 20 20 22 23 24 25 15 16 17 18 19 19 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004002000000000000000000000000000000003C6080000000000000014000001E0430400000080CC3D00632C783400402800024424070C208102122000888180F6C880E6622C4F1DB95302864D011D8E807B040000000400000040010000080000008002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-N-[4-methoxy-3-(4-methyl-1-piperazinyl)phenyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-<I>N</I>-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodanyl-N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-iodo-N-[4-methoxy-3-(4-methylpiperazino)phenyl]benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22IN3O3S/c1-21-9-11-22(12-10-21)17-13-15(5-8-18(17)25-2)20-26(23,24)16-6-3-14(19)4-7-16/h3-8,13,20H,9-12H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BDHMSYNBSBZCAF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.04266 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22IN3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCN(CC1)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)I)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 70.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 487.04266 26 0 0 0 0 0 0 0 1 -1