| CAS Number | 329317-98-8 |
| Catalog Number | AG00CKSJ(AGN-PC-0BS7TB) |
| Chemical Name | PTP Inhibitor IV |
| IUPAC Name | 1,1,1-trifluoro-N-[4-[2-[4-[2-[4-(trifluoromethylsulfonylamino)phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]methanesulfonamide |
| InChI | InChI=1S/C26H26F6N2O4S2/c1-23(2,19-9-13-21(14-10-19)33-39(35,36)25(27,28)29)17-5-7-18(8-6-17)24(3,4)20-11-15-22(16-12-20)34-40(37,38)26(30,31)32/h5-16,33-34H,1-4H3 |
| InChI Key | JWNAVYMNAQDLHX-UHFFFAOYSA-N |
| MDL Number | MFCD06660111 |
| Molecular Formula | C26H26F6N2O4S2 |
| Molecular Weight | 608.6161 |
| SMILES | C1(=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)NS(=O)(=O)C(F)(F)F)C(C)(C)C1=CC=C(C=C1)NS(=O)(=O)C(F)(F)F |
| Synonyms | Protein Tyrosine Phosphatase Inhibitor IV,
bis(4-Trifluoromethylsulfonamidophenyl)-1,4-diisopropylbenzene,
329317-98-8,
AC1O4WJB,
P00031,
CHEMBL525768,
ZINC42919968,
J-018946,
N,N'-[p-Phenylenebis(dimethylmethylene-p-phenylene)]bis(trifluoromethanesulfonamide),
1,1,1-trifluoro-N-[4-[2-[4-[2-[4-(trifluoromethylsulfonylamino)phenyl]propan-2-yl]phenyl]propan-2-yl]phenyl]methanesulfonamide,
PTP Inhibitor IV,
CID6420094,
|
| Complexity | 968 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 608.124g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 12 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 608.614g/mol |
| Monoisotopic Mass | 608.124g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number