32778593 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 35 16 16 9 8 8 8 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 2 2 2 2 3 3 4 7 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 25 25 26 27 27 28 28 29 5 6 8 14 20 29 18 12 10 33 12 15 34 11 12 30 13 31 32 16 17 18 19 20 35 36 21 37 22 38 24 25 39 27 23 40 23 41 42 26 43 26 44 45 28 46 29 47 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 10 8 11 12 30 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 2.0933 4.4487 3.4782 2.7166 5.4487 3.4487 6.1808 4.4487 4.4487 5.3147 6.1808 5.3147 7.0468 4.4487 4.4487 7.0468 7.9128 3.5827 5.3147 3.5827 7.9128 8.7788 8.7788 3.5827 5.3147 4.4487 2.6691 2 2.5 5.3147 5.7822 6.5793 3.9118 3.9118 5.0593 4.6608 6.5098 7.9128 5.8517 7.9128 9.3158 9.3158 3.0457 5.8517 4.4487 2.5402 1.3834 4.808 -1.808 3.6865 -2.808 -1.808 -1.808 1.192 -0.808 1.192 -0.308 -0.808 0.692 -0.308 -2.808 2.192 0.692 -0.808 -3.308 -3.308 2.692 1.192 -0.308 0.692 -4.308 -4.308 -4.808 2.2853 3.0284 3.8944 -0.928 -1.2829 -1.2829 -0.498 0.882 2.0844 2.7746 1.002 -1.428 -2.998 1.812 -0.618 1.002 -4.618 -4.618 -5.428 1.6788 2.9636 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 10 13 13 14 14 16 17 18 19 20 21 22 24 25 27 28 20 29 8 16 17 18 19 21 22 24 25 27 23 23 26 26 28 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07B310060100000000000000000000000012000000030600000000000000001D000001F04504000012C28C1D80C300182C0000A8C0221521070C300902008144888998804A8086032A09111942008609600A88A171888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(5-bromo-2-thiophenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-<I>N</I>-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(5-bromanylthiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-3-phenyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18BrFN2O3S2/c21-19-11-10-15(28-19)13-23-20(25)17(12-14-6-2-1-3-7-14)24-29(26,27)18-9-5-4-8-16(18)22/h1-11,17,24H,12-13H2,(H,23,25)/t17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YRMPMZLREUTHMR-KRWDZBQOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 495.99263 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18BrFN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CC(C(=O)NCC2=CC=C(S2)Br)NS(=O)(=O)C3=CC=CC=C3F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C[C@@H](C(=O)NCC2=CC=C(S2)Br)NS(=O)(=O)C3=CC=CC=C3F 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 2021.05.07 495.99263 29 1 1 0 0 0 0 0 1 -1