| CAS Number | 1919853-46-5 |
| Catalog Number | AG01EOEY(AGN-PC-0WOH41) |
| Chemical Name | Methyl 5-[[[4-[(2-methoxy-2-oxoethyl)(methylsulfonyl)amino]phenyl]methyl][(phenylmethyl)sulfonyl]amino]-2-[(4-methylphenyl)methoxy]benzoate |
| IUPAC Name | methyl 5-[benzylsulfonyl-[[4-[(2-methoxy-2-oxoethyl)-methylsulfonylamino]phenyl]methyl]amino]-2-[(4-methylphenyl)methoxy]benzoate |
| InChI | InChI=1S/C34H36N2O9S2/c1-25-10-12-27(13-11-25)23-45-32-19-18-30(20-31(32)34(38)44-3)36(47(41,42)24-28-8-6-5-7-9-28)21-26-14-16-29(17-15-26)35(46(4,39)40)22-33(37)43-2/h5-20H,21-24H2,1-4H3 |
| InChI Key | IPNJQCVHNPGYOX-UHFFFAOYSA-N |
| MDL Number | MFCD31382181 |
| Molecular Formula | C34H36N2O9S2 |
| Molecular Weight | 680.7876 |
| SMILES | N(Cc1ccc(cc1)N(CC(=O)OC)S(=O)(=O)C)(S(=O)(=O)Cc1ccccc1)c1cc(C(=O)OC)c(cc1)OCc1ccc(cc1)C |
| Synonyms | PTP1B-IN-2,
1919853-46-5,
CHEMBL3822604,
BDBM50184997,
ZINC653874539,
CS-6881,
HY-100462,
AK00799791,
|
| Complexity | 1210 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 680.186g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 47 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 680.787g/mol |
| Monoisotopic Mass | 680.186g/mol |
| Rotatable Bond Count | 16 |
| Topological Polar Surface Area | 153A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number