56643191 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 16 9 9 9 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 10 -1 16 1 1 1 1 1 2 3 4 5 6 6 7 10 11 12 12 13 14 14 14 15 15 15 16 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 28 28 29 30 30 31 32 32 33 33 34 34 35 35 37 38 38 38 39 8 9 35 38 39 39 39 29 30 31 31 16 16 40 72 40 24 25 26 27 28 29 36 18 19 20 41 21 42 43 22 44 45 24 46 47 23 48 49 23 50 51 52 53 54 55 27 56 57 28 58 59 60 61 62 63 30 64 65 32 33 34 36 66 37 67 36 37 68 69 70 71 40 2 2 1 1 1 1 1 2 1 1 2 1 2 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 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 2 1 1 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 7.7331 0 0.366 1.366 10.3312 8.5991 6.8671 8.7331 6.7331 5.135 6.001 2.5981 1.732 9.4651 9.4651 6.001 10.3312 9.4651 11.1972 10.3312 9.4651 11.1972 10.3312 9.4651 10.3312 8.5991 10.3312 8.5991 9.4651 8.5991 7.7331 7.7331 6.8671 8.5991 7.7331 6.8671 8.5991 7.7331 0.866 1.732 9.7942 9.2531 8.8546 11.8078 11.4092 10.9417 10.5432 8.8546 9.2531 11.4092 11.8078 9.9326 10.7297 8.8546 9.2531 10.5432 10.9417 7.9885 8.3871 10.9417 10.5432 8.3871 7.9885 7.9885 8.3871 6.3301 9.136 9.136 8.3531 7.7331 7.1131 3.135 13.9749 6.9805 8.3465 6.6145 8.475 9.475 9.475 13.9749 13.9749 12.4749 13.9749 7.4805 8.9805 4.975 6.975 12.9749 2.475 1.975 1.975 3.475 0.9749 0.9749 0.4749 3.975 5.475 5.475 6.475 6.475 7.975 8.475 9.975 10.9749 11.4749 11.4749 12.9749 12.4749 12.4749 14.9749 7.4805 7.9805 2.7849 2.5576 1.8673 1.8673 2.5576 3.3673 4.0576 1.0826 0.3923 0.3923 1.0826 0 0 4.0826 3.3923 4.8923 5.5826 5.5826 4.8923 6.3673 7.0576 7.0576 6.3673 8.5826 7.8923 11.1649 11.1649 12.7849 14.9749 15.5949 14.9749 7.7905 8 8 8 8 8 8 32 32 33 34 35 35 33 34 36 37 36 37 0 Compound Canonicalized 5 2016.09.28 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 877 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3D804000000000000000000000000000000000003C6080000000000000010000001F04040800000D08E1D816B2C98310460A890225D25B72C20000240A1028881D486CCA0A6632A0B59D97310064C60198E987BCC8A08E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-methylsulfonyl-3-nitrobenzoic acid [2-[4-(2-cyclohexylethyl)-1-piperazinyl]-2-oxoethyl] ester;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[4-(2-cyclohexylethyl)piperazin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-mesyl-3-nitro-benzoic acid [2-[4-(2-cyclohexylethyl)piperazino]-2-keto-ethyl] ester;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H31N3O7S.C2HF3O2/c1-33(30,31)20-8-7-18(15-19(20)25(28)29)22(27)32-16-21(26)24-13-11-23(12-14-24)10-9-17-5-3-2-4-6-17;3-2(4,5)1(6)7/h7-8,15,17H,2-6,9-14,16H2,1H3;(H,6,7) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XOZSNRAMJJLMMU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.18113527 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H32F3N3O9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)CCC3CCCCC3)[N+](=O)[O-].C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)N2CCN(CC2)CCC3CCCCC3)[N+](=O)[O-].C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 176 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.18113527 40 0 0 0 0 0 0 0 2 -1