71250546 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 16 9 9 9 8 8 8 7 7 7 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 6 -1 1 1 1 2 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 25 25 26 26 27 27 28 28 29 6 7 24 30 30 30 15 11 12 15 13 14 17 16 21 40 13 31 32 14 33 34 35 36 37 38 16 18 39 19 20 41 42 43 22 44 23 45 25 26 24 46 24 47 27 48 28 49 29 30 29 50 51 1 2 1 1 1 1 2 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 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 16 10 15 18 39 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 2.866 5.4641 6.4641 4.4641 2 2 3.732 2.866 2.866 3.732 2 3.732 2 3.732 2.866 3.732 2.866 4.5981 3.732 2 4.5981 3.732 2 2.866 4.5981 5.4641 5.4641 6.3301 6.3301 5.4641 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 4.269 3.1951 4.2881 5.135 4.9081 4.269 1.4631 4.269 1.4631 4.0611 5.4641 6.8671 6.8671 -6 6.5 5.5 5.5 1.5 -6.5 -6.5 0 -2 2.5 -0.5 -0.5 -1.5 -1.5 1 1.5 -3 1 -3.5 -3.5 3 -4.5 -4.5 -5 4 2.5 4.5 3 4 5.5 0.0826 -0.6077 -0.6077 0.0826 -1.3923 -2.0826 -2.0826 -1.3923 1.81 2.81 0.4631 0.69 1.5369 -3.19 -3.19 -4.81 -4.81 4.31 1.88 2.69 4.31 3 8 8 8 8 8 8 8 8 8 8 8 8 16 17 17 19 20 21 21 22 23 25 26 27 28 18 19 20 22 23 25 26 24 24 27 28 29 29 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B31804000000000000000000000000000000000003C6080000000000000014000001F04100000000C28C1D81432C183C00002880225525060C20040210200088899886488086022C091B1942008609600C8C8071080000E00040040000000000008008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]benzenesulfinate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[1-oxo-2-[3-(trifluoromethyl)anilino]propyl]-1-piperazinyl]benzenesulfinate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]benzenesulfinate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazin-1-yl]benzenesulfinate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[2-[[3-(trifluoromethyl)phenyl]amino]propanoyl]piperazin-1-yl]benzenesulfinate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[4-[2-[3-(trifluoromethyl)anilino]propanoyl]piperazino]benzenesulfinate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H22F3N3O3S/c1-14(24-16-4-2-3-15(13-16)20(21,22)23)19(27)26-11-9-25(10-12-26)17-5-7-18(8-6-17)30(28)29/h2-8,13-14,24H,9-12H2,1H3,(H,28,29)/p-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HTCMQAMYGGAJDR-UHFFFAOYSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.12557220 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H21F3N3O3S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)N1CCN(CC1)C2=CC=C(C=C2)S(=O)[O-])NC3=CC=CC(=C3)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C(=O)N1CCN(CC1)C2=CC=C(C=C2)S(=O)[O-])NC3=CC=CC(=C3)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 440.12557220 30 1 0 1 0 0 0 0 1 -1