9861054 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 16 9 8 8 8 7 7 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 3 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 19 19 4 5 7 15 20 14 8 11 14 9 12 9 10 21 22 23 13 24 25 12 26 27 28 29 14 30 31 16 17 18 32 19 33 20 34 20 35 2 2 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 1 2 1 1 1 8 6 9 10 21 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 5.4641 2 9.3191 4.9641 5.9641 8.0622 6.3301 8.0622 7.1962 9.0084 7.1962 6.3301 9.592 9.0084 4.5981 3.732 4.5981 2.866 3.732 2.866 8.1278 6.7976 7.5947 8.7574 9.5458 7.5947 6.7976 6.1181 5.7196 10.0529 10.0529 3.732 5.135 2.3291 3.732 -0.3776 -2.3776 2.3776 0.4884 -1.2436 1.1224 0.1224 0.1224 -0.3776 -0.1824 1.6224 1.1224 0.6224 1.4271 -0.8776 -0.3776 -1.8776 -0.8776 -2.3776 -1.8776 -0.4941 -0.8526 -0.8526 -0.7493 -0.4916 2.0973 2.0973 1.705 1.0147 0.2076 1.0371 0.2424 -2.1876 -0.5676 -2.9976 3 8 8 8 8 8 8 8 15 15 16 17 18 19 10 16 17 18 19 20 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 482 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07331004000000000000000000000000001600000003C4000000000000058010000001F04004000000828C1D00C3001830000028800215210704200102000000888190800880860328091109420002086008888071C01000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8<I>a</I>-hexahydropyrrolo[1,2-a]pyrazin-6-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(4-fluorophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H15FN2O3S/c14-10-1-4-12(5-2-10)20(18,19)15-7-8-16-11(9-15)3-6-13(16)17/h1-2,4-5,11H,3,6-9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SNRTZFZAFBIBJP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.07874168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H15FN2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(=O)N2C1CN(CC2)S(=O)(=O)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(=O)N2C1CN(CC2)S(=O)(=O)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 298.07874168 20 1 0 1 0 0 0 0 1 -1