C94H102F12N14O16S4 — CID 160597360
ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide (PubChem CID 160597360) has the molecular formula C94H102F12N14O16S4 and a molecular weight of 2040.18 g/mol. Its IUPAC name is ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide.
| Compound Name | ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide |
|---|---|
| PubChem CID | 160597360 |
| Molecular Formula | C94H102F12N14O16S4 |
| Molecular Weight | 2040.18 g/mol |
| Exact Mass | 2038.63 |
| IUPAC Name | ethane;N-methyl-4-oxo-4-[2-phenyl-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)cyclopenta-1,4-dien-1-yl]butanamide;N-methyl-4-oxo-4-[2-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[3-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide;N-methyl-4-oxo-4-[4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenyl]butanamide |
| SMILES | CC.CC.CC.CC.CNC(=O)CCC(=O)C1=C(c2ccccc2)C(c2ccc(S(N)(=O)=O)cc2)C=C1C(F)(F)F.CNC(=O)CCC(=O)c1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.CNC(=O)CCC(=O)c1cccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c1.CNC(=O)CCC(=O)c1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1 |
| InChI | InChI=1S/C23H21F3N2O4S.3C21H19F3N4O4S.4C2H6/c1-28-20(30)12-11-19(29)22-18(23(24,25)26)13-17(21(22)15-5-3-2-4-6-15)14-7-9-16(10-8-14)33(27,31)32;1-26-20(30)11-10-18(29)14-4-2-13(3-5-14)17-12-19(21(22,23)24)27-28(17)15-6-8-16(9-7-15)33(25,31)32;1-26-20(30)10-9-18(29)14-4-2-3-13(11-14)17-12-19(21(22,23)24)27-28(17)15-5-7-16(8-6-15)33(25,31)32;1-26-20(30)11-10-18(29)16-5-3-2-4-15(16)17-12-19(21(22,23)24)27-28(17)13-6-8-14(9-7-13)33(25,31)32;4*1-2/h2-10,13,17H,11-12H2,1H3,(H,28,30)(H2,27,31,32);2-9,12H,10-11H2,1H3,(H,26,30)(H2,25,31,32);2-8,11-12H,9-10H2,1H3,(H,26,30)(H2,25,31,32);2-9,12H,10-11H2,1H3,(H,26,30)(H2,25,31,32);4*1-2H3 |
| InChIKey | RDUQGOXFTBJULX-UHFFFAOYSA-N |
| XLogP | 16.32 |
| TPSA | 478.78 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2040.18 |
| LogP ≤ 5 | 16.32 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 22 |