C103H89F15N16O25S5 — CID 158351278
oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine (PubChem CID 158351278) has the molecular formula C103H89F15N16O25S5 and a molecular weight of 2396.24 g/mol. Its IUPAC name is oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine.
| Compound Name | oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine |
|---|---|
| PubChem CID | 158351278 |
| Molecular Formula | C103H89F15N16O25S5 |
| Molecular Weight | 2396.24 g/mol |
| Exact Mass | 2394.45 |
| IUPAC Name | oxolane-2,5-dione;4-oxo-4-[5-phenyl-1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]butanoic acid;4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanoic acid;4-[5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;propan-1-amine |
| SMILES | CCCN.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C(=O)CCC(=O)O)c2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)CCC(=O)O)cc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccc(C(=O)CCC(=O)O)c2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2)cc1.NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccccc2C(=O)CCC(=O)O)cc1.O=C1CCC(=O)O1 |
| InChI | InChI=1S/4C20H16F3N3O5S.C16H12F3N3O2S.C4H4O3.C3H9N/c21-20(22,23)18-11-16(12-1-3-13(4-2-12)17(27)9-10-19(28)29)26(25-18)14-5-7-15(8-6-14)32(24,30)31;21-20(22,23)18-11-16(12-2-1-3-13(10-12)17(27)8-9-19(28)29)26(25-18)14-4-6-15(7-5-14)32(24,30)31;21-20(22,23)18-11-16(14-3-1-2-4-15(14)17(27)9-10-19(28)29)26(25-18)12-5-7-13(8-6-12)32(24,30)31;21-20(22,23)19-17(15(27)10-11-16(28)29)18(12-4-2-1-3-5-12)26(25-19)13-6-8-14(9-7-13)32(24,30)31;17-16(18,19)15-10-14(11-4-2-1-3-5-11)22(21-15)12-6-8-13(9-7-12)25(20,23)24;5-3-1-2-4(6)7-3;1-2-3-4/h1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-7,10-11H,8-9H2,(H,28,29)(H2,24,30,31);1-8,11H,9-10H2,(H,28,29)(H2,24,30,31);1-9H,10-11H2,(H,28,29)(H2,24,30,31);1-10H,(H2,20,23,24);1-2H2;2-4H2,1H3 |
| InChIKey | GSIRETBAZZTMLR-UHFFFAOYSA-N |
| XLogP | 16.42 |
| TPSA | 676.77 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 164 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2396.24 |
| LogP ≤ 5 | 16.42 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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