3164412 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 17 16 8 8 8 7 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 2 2 2 2 3 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 4 5 8 19 14 10 11 14 12 13 16 15 18 16 21 12 28 29 13 30 31 32 33 34 35 15 36 37 17 20 38 39 40 41 22 23 24 42 24 43 25 44 26 45 46 27 47 27 48 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 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 8.0622 4.5981 2 4.0981 5.0981 2.866 2.866 3.732 2 3.732 2 3.732 2 2.866 3.732 2.866 3.732 2.866 5.4641 3.732 2 6.3301 5.4641 2.866 7.1962 6.3301 7.1962 4.3426 3.9441 1.788 1.3894 3.9441 4.3426 1.3894 1.788 3.9441 4.3426 4.269 3.176 2.3291 2.556 4.269 1.4631 6.3301 4.9272 2.866 7.7331 6.3301 5 3 1.5 3.866 2.134 -0 -2 2.5 -3.5 -0.5 -0.5 -1.5 -1.5 1 1.5 -3 -3.5 3 3.5 -4.5 -4.5 3 4.5 -5 3.5 5 4.5 -0.6077 0.0826 0.0826 -0.6077 -2.0826 -1.3923 -1.3923 -2.0826 0.9174 1.6077 -3.19 3.5369 3.31 2.4631 -4.81 -4.81 2.38 4.81 -5.62 3.19 5.62 8 8 8 8 8 8 8 8 8 8 8 8 9 9 16 17 19 19 20 21 22 23 25 26 16 21 17 20 22 23 24 24 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 596 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 0 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 00000371E07BB0004400000000000000000000000000000000003C588000000000000001C000001E06004000000802C1D2243FB193081002A80033777470C2803931072009D838B866988860E2C19BB1942008688602C8C8271000000000020000000000000004000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-N-methyl-N-[2-oxo-2-[4-(2-pyridyl)piperazin-1-yl]ethyl]benzenesulfonamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-N-methyl-N-[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]benzenesulfonamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-<I>N</I>-methyl-<I>N</I>-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-N-methyl-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloranyl-N-methyl-N-[2-oxidanylidene-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-chloro-N-[2-keto-2-[4-(2-pyridyl)piperazino]ethyl]-N-methyl-benzenesulfonamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21ClN4O3S/c1-21(27(25,26)16-7-5-15(19)6-8-16)14-18(24)23-12-10-22(11-13-23)17-4-2-3-9-20-17/h2-9H,10-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NDKMXYUGRAXKEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.1022894 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21ClN4O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC(=O)N1CCN(CC1)C2=CC=CC=N2)S(=O)(=O)C3=CC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN(CC(=O)N1CCN(CC1)C2=CC=CC=N2)S(=O)(=O)C3=CC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 82.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.1022894 27 0 0 0 0 0 0 0 1 -1