55360494 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 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 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 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 25 25 26 6 7 8 16 18 26 19 12 10 29 12 15 17 11 12 27 13 14 28 30 31 32 33 34 35 18 36 37 19 20 38 39 40 21 22 23 41 25 42 24 43 24 44 45 26 46 1 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 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 10 8 11 12 27 3 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 7.8195 3.732 6.4347 2 3.732 4.732 2.732 3.732 5.4641 4.5981 5.4641 4.5981 6.3301 5.4641 5.4641 3.732 6.3301 6.3301 2.866 4.5981 7.2437 2.866 4.5981 3.732 7.9128 7.4128 4.5981 5.4641 3.1951 6.6401 6.8671 6.0201 4.8441 5.4641 6.0841 5.252 4.8535 6.0201 6.8671 6.6401 5.135 7.3726 2.3291 5.135 3.732 8.5294 4.808 -1.808 3.6865 -2.808 1.192 -1.808 -1.808 -0.808 1.192 -0.308 -0.808 0.692 -0.308 -1.808 2.192 -2.808 0.692 2.692 -3.308 -3.308 2.2853 -4.308 -4.308 -4.808 3.0284 3.8944 -0.928 -0.188 -0.498 -0.8449 0.002 0.2289 -1.808 -2.428 -1.808 2.7746 2.0844 0.1551 0.382 1.229 -2.998 1.6788 -4.618 -4.618 -5.428 2.9636 8 8 3 8 8 8 8 8 8 8 8 8 3 3 10 16 16 18 19 20 21 22 23 25 18 26 11 19 20 21 22 23 25 24 24 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 585 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B310060100000000000000000000000012000000030000000000000000001C000001F04504000012D28C1D00C32018340000A8C0021521070C300902008144888998804A8086032A09111942008609600A88A171000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethyl-butanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromo-2-thiophenyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-<I>N</I>,3-dimethylbutanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromothiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethylbutanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromanylthiophen-2-yl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethyl-butanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(5-bromo-2-thienyl)methyl]-2-[(2-fluorophenyl)sulfonylamino]-N,3-dimethyl-butyramide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20BrFN2O3S2/c1-11(2)16(17(22)21(3)10-12-8-9-15(18)25-12)20-26(23,24)14-7-5-4-6-13(14)19/h4-9,11,16,20H,10H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RKSABUMBDPJLNT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.00828 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20BrFN2O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)N(C)CC1=CC=C(S1)Br)NS(=O)(=O)C2=CC=CC=C2F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C(C(=O)N(C)CC1=CC=C(S1)Br)NS(=O)(=O)C2=CC=CC=C2F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.00828 26 1 0 1 0 0 0 0 1 -1