2765972 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 16 8 8 8 7 7 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 4 5 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 2 3 7 14 12 9 12 13 8 12 23 8 11 22 9 10 15 24 25 26 27 28 16 29 30 17 18 31 32 33 34 35 36 19 37 20 38 21 39 21 40 41 2 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 7 1 8 11 22 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 3 4 2 5.3554 5.4487 3.9706 3 3.866 4.7796 4.9875 2.134 4.9487 6.4432 3 5.9385 7.031 3.866 2.134 3.866 2.134 3 2.4631 3.5098 4.3679 4.9012 2.444 1.597 1.824 6.2723 7.0005 5.747 6.5282 6.1301 7.5326 7.3954 6.5294 4.403 1.597 4.403 1.597 3 -0.308 -0.308 -0.308 3.308 1.5284 2.1865 0.692 1.192 0.7853 -0.1929 1.192 2.3944 1.4239 -1.308 -0.5019 2.2329 -1.808 -1.808 -2.808 -2.808 -3.308 0.382 2.6014 -0.2145 -0.8068 1.729 1.502 0.6551 0.8279 1.1521 -1.0916 -0.6935 0.0878 1.8685 2.7345 2.5973 -1.498 -1.498 -3.118 -3.118 -3.928 8 8 8 8 3 8 8 8 8 8 8 8 5 5 6 6 7 8 14 14 17 18 19 20 9 12 8 12 11 9 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 528 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733000400000000000000000000000000100000000300000000000000000010000001E04100000000808C55004B30183C0000A880024425070420000200810088818080088882022A01110842000289602A888070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1<I>H</I>-imidazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[1-(benzenesulfonyl)ethyl]-3,4-diethyl-1H-imidazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4-diethyl-5-[1-(phenylsulfonyl)ethyl]-1H-imidazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(1-besylethyl)-1,5-diethyl-4-imidazolin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H20N2O3S/c1-4-13-14(16-15(18)17(13)5-2)11(3)21(19,20)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3,(H,16,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PXPVNCWPZANXFM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11946368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H20N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(NC(=O)N1CC)C(C)S(=O)(=O)C2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(NC(=O)N1CC)C(C)S(=O)(=O)C2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 308.11946368 21 1 0 1 0 0 0 0 1 -1