60500983 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 7 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 2 3 4 5 8 8 8 9 9 9 10 10 10 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 24 24 25 25 26 26 27 27 28 28 29 6 7 11 23 30 30 30 18 12 13 16 14 15 17 18 24 45 48 49 14 31 32 15 33 34 35 36 37 38 18 39 40 19 20 21 41 22 42 23 43 23 44 25 26 27 46 28 47 29 30 29 50 51 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 1 1 1 2 2 1 1 1 1 1 2 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 5.5981 3 2 4 3.866 6.5981 4.5981 5.5981 5.5981 4.732 5.5981 6.4641 4.732 6.4641 4.732 5.5981 5.5981 4.732 6.4641 4.732 6.4641 4.732 5.5981 3.866 3.866 3 3 2.134 2.134 3 6.6762 7.0747 4.1215 4.52 7.0747 6.6762 4.52 4.1215 5.8101 6.2087 7.001 4.1951 7.001 4.1951 5.269 4.403 3 6.135 5.0611 1.597 1.597 5.595 -6.905 -5.905 -5.905 -1.405 5.595 5.595 -0.405 1.595 -2.905 6.595 0.095 0.095 1.095 1.095 -1.405 2.595 -1.905 3.095 3.095 4.095 4.095 4.595 -3.405 -4.405 -2.905 -4.905 -3.405 -4.405 -5.905 -0.4876 0.2027 0.2027 -0.4876 0.9873 1.6776 1.6776 0.9873 -1.9876 -1.2973 2.785 2.785 4.405 4.405 -3.215 -4.715 -2.285 6.905 6.905 -3.095 -4.715 8 8 8 8 8 8 8 8 8 8 8 8 17 17 19 20 21 22 24 24 25 26 27 28 19 20 21 22 23 23 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 682 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB1804000000000000000000000000000000000003C6080000000000000014000001F04104000000C08C1D81430C183C00002880225525070C20010210200088818886488086022C091B1942008609400C8C8071080000E00040040000000000008008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-sulfamoylphenyl)-1-piperazinyl]-N-[3-(trifluoromethyl)phenyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-<I>N</I>-[3-(trifluoromethyl)phenyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-sulfamoylphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-(4-sulfamoylphenyl)piperazino]-N-[3-(trifluoromethyl)phenyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H21F3N4O3S/c20-19(21,22)14-2-1-3-15(12-14)24-18(27)13-25-8-10-26(11-9-25)16-4-6-17(7-5-16)30(23,28)29/h1-7,12H,8-11,13H2,(H,24,27)(H2,23,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NJDITUIKBGUEMY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.12864620 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21F3N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN1CC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=C(C=C3)S(=O)(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.12864620 30 0 0 0 0 0 0 0 1 -1