49835978 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 35 16 16 9 9 9 8 8 8 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 2 2 2 2 3 3 4 5 6 7 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 27 28 8 9 10 19 19 28 29 29 29 16 13 37 16 18 41 13 14 15 30 16 31 17 32 33 34 35 36 38 39 40 20 42 43 21 22 23 24 44 26 45 27 46 28 47 26 27 29 48 49 1 2 2 1 1 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 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 12 13 15 14 30 2 1 13 10 12 16 31 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 2.0933 4.4487 3.4782 7.0468 8.0468 6.0468 7.0468 4.9487 3.9487 5.3147 6.1808 4.4487 5.3147 3.5827 4.4487 6.1808 2.7166 7.0468 3.5827 7.0468 2.6691 6.1808 7.9128 2 7.0468 6.1808 7.9128 2.5 7.0468 3.9118 5.8517 3.1841 3.9812 5.0687 4.4487 3.8287 5.8517 3.0266 2.1797 2.4066 5.6438 7.2588 7.6574 2.5402 5.6438 8.4497 1.3834 5.6438 8.4497 -5.558 -2.942 -4.4365 5.558 4.558 4.558 -1.442 -3.808 -2.076 -2.442 0.058 -0.942 -1.442 -1.442 0.058 -0.942 -0.942 0.558 -3.442 1.558 -3.0353 2.058 2.058 -3.7784 3.558 3.058 3.058 -4.6444 4.558 -0.632 -1.752 -1.917 -1.917 0.058 0.678 0.058 -2.752 -0.4051 -0.632 -1.479 0.368 -0.0246 0.6657 -2.4288 1.748 1.748 -3.7136 3.368 3.368 8 8 6 5 8 8 8 8 8 8 8 8 8 3 3 12 13 19 20 20 21 22 23 24 25 25 19 28 15 10 21 22 23 24 26 27 28 26 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B318060100000000000000000000000012000000030000000000000000001C000001F04504000012D28C1D814320182C0000A8C0221521070C301902008144888998804A8086032A09111942008609600A88A171880000E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-2-[(5-bromo-2-thienyl)sulfonylamino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-2-[(5-bromo-2-thiophenyl)sulfonylamino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methyl-<I>N</I>-[[4-(trifluoromethyl)phenyl]methyl]pentanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-2-[(5-bromanylthiophen-2-yl)sulfonylamino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-2-[(5-bromo-2-thienyl)sulfonylamino]-3-methyl-N-[4-(trifluoromethyl)benzyl]valeramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H20BrF3N2O3S2/c1-3-11(2)16(24-29(26,27)15-9-8-14(19)28-15)17(25)23-10-12-4-6-13(7-5-12)18(20,21)22/h4-9,11,16,24H,3,10H2,1-2H3,(H,23,25)/t11-,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZUSJCCPHOHXBKO-ZBEGNZNMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.00508 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20BrF3N2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 513.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NS(=O)(=O)C2=CC=C(S2)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@@H](C(=O)NCC1=CC=C(C=C1)C(F)(F)F)NS(=O)(=O)C2=CC=C(S2)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 512.00508 29 2 2 0 0 0 0 0 1 -1