1489253 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 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 1 4 5 5 5 6 6 6 7 7 8 8 9 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 2 3 8 12 10 9 10 11 7 10 22 8 9 20 21 13 14 23 24 15 16 25 26 27 28 29 30 17 31 18 32 19 33 19 34 35 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 3 4 2 6.4432 4.9487 4.7796 3.866 3 3.9706 5.4487 5.3554 3 3.2274 6.35 3.866 2.134 3.866 2.134 3 2.788 2.3894 4.9085 5.3987 4.7538 3.6423 2.7667 2.8126 6.4148 6.9666 6.2852 4.403 1.597 4.403 1.597 3 -0.3603 -0.3603 -0.3603 1.3716 2.3422 0.733 1.1398 0.6397 2.1343 1.4762 3.2557 -1.3602 2.8034 3.3602 -1.8602 -1.8602 -2.8602 -2.8602 -3.3602 1.2224 0.5321 0.1266 3.8742 3.4057 3.2642 3.2183 2.3426 2.7436 3.4251 3.9769 -1.5502 -1.5502 -3.1702 -3.1702 -3.9802 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 12 12 15 16 17 18 9 10 7 10 9 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 485 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0733000400000000000000000000000000100000000300000000000000000010000001E04100000000808C55004B30183C0000A880024425070420000200810088818080088882022A01110802000289602A888070000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(benzenesulfonylmethyl)-3-ethyl-4-methyl-1H-imidazol-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(benzenesulfonylmethyl)-3-ethyl-4-methyl-1H-imidazol-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(benzenesulfonylmethyl)-3-ethyl-4-methyl-1<I>H</I>-imidazol-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(benzenesulfonylmethyl)-3-ethyl-4-methyl-1H-imidazol-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-ethyl-4-methyl-5-(phenylsulfonylmethyl)-1H-imidazol-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(besylmethyl)-1-ethyl-5-methyl-4-imidazolin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H16N2O3S/c1-3-15-10(2)12(14-13(15)16)9-19(17,18)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,14,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JNXYPFNPFQXNEZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.08816355 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H16N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=C(NC1=O)CS(=O)(=O)C2=CC=CC=C2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C(=C(NC1=O)CS(=O)(=O)C2=CC=CC=C2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 280.08816355 19 0 0 0 0 0 0 0 1 -1