60485558 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 16 9 9 9 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 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 2 3 4 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 29 30 32 32 32 33 33 33 5 6 8 17 31 31 31 18 12 13 14 15 16 18 21 46 27 32 33 14 34 35 15 36 37 38 39 40 41 18 42 43 19 20 22 44 23 45 25 26 24 47 24 48 29 28 31 30 49 28 30 50 51 52 53 54 55 56 57 58 59 60 2 2 1 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 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 5.4641 12.3923 13.3923 11.3923 4.9641 5.9641 9.7942 6.3301 8.0622 10.6603 14.1244 7.1962 6.3301 8.0622 7.1962 8.9282 4.5981 9.7942 3.732 4.5981 11.5263 2.866 3.732 2.866 12.3923 11.5263 13.2583 13.2583 2 12.3923 12.3923 14.1244 14.9904 6.7976 7.5947 6.1181 5.7196 8.2742 8.6728 7.5947 6.7976 9.3267 8.5297 3.732 5.135 10.6603 2.3291 3.732 10.9893 13.7953 1.69 1.4631 2.31 12.3923 13.5044 14.1244 14.7444 15.3004 15.5273 14.6804 -1 3 2 2 -0.134 -1.866 -0.5 -0.5 0.5 1 -1 -1 0.5 -0.5 1 1 -1.5 0.5 -1 -2.5 0.5 -1.5 -3 -2.5 1 -0.5 -0.5 0.5 -3 -1 2 -2 -0.5 -1.475 -1.475 1.0826 0.3923 -1.0826 -0.3923 1.475 1.475 1.475 1.475 -0.38 -2.81 1.62 -1.19 -3.62 -0.81 0.81 -2.4631 -3.31 -3.5369 -1.62 -2 -2.62 -2 -1.0369 -0.19 0.0369 8 8 8 8 8 8 8 8 8 8 8 8 17 17 19 20 21 21 22 23 25 26 27 27 19 20 22 23 25 26 24 24 28 30 28 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 756 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1804000000000000000000000000000000000003C6080000000000000014000001F04104000000C08C1D81432C183C00002880225525070C20010210200088818886488086022C091B1942008609400C8C8071080000E10008040000200002001008000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-[4-(p-tolylsulfonyl)piperazin-1-yl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2-(4-tosylpiperazino)acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H27F3N4O3S/c1-16-4-7-18(8-5-16)33(31,32)29-12-10-28(11-13-29)15-21(30)26-20-9-6-17(27(2)3)14-19(20)22(23,24)25/h4-9,14H,10-13,15H2,1-3H3,(H,26,30) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HXAHPZJKLOUHGY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.17559640 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H27F3N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=C(C=C(C=C3)N(C)C)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC=C(C=C1)S(=O)(=O)N2CCN(CC2)CC(=O)NC3=C(C=C(C=C3)N(C)C)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.17559640 33 0 0 0 0 0 0 0 1 -1