| CAS Number | 1469337-91-4 |
| Catalog Number | AG00ARXY |
| Chemical Name | N-[1-[2-[(4-Chloro-5-iodo-2-methoxyphenyl)amino]acetyl]-4-piperidinyl]ethenesulfonamide |
| IUPAC Name | N-[1-[2-(4-chloro-5-iodo-2-methoxyanilino)acetyl]piperidin-4-yl]ethenesulfonamide |
| InChI | InChI=1S/C16H21ClIN3O4S/c1-3-26(23,24)20-11-4-6-21(7-5-11)16(22)10-19-14-9-13(18)12(17)8-15(14)25-2/h3,8-9,11,19-20H,1,4-7,10H2,2H3 |
| InChI Key | ZGUSBCDCZNBNQT-UHFFFAOYSA-N |
| MDL Number | MFCD28143916 |
| Molecular Formula | C16H21ClIN3O4S |
| Molecular Weight | 513.7781 |
| SMILES | C=CS(=O)(NC1CCN(C(CNC2=CC(I)=C(Cl)C=C2OC)=O)CC1)=O |
| Synonyms | K-Ras(G12C) inhibitor 9,
1469337-91-4,
K-RAS inhibitor 9,
k-ras-g12c-inhibitor9,
C16H21ClIN3O4S,
K-Ras(GI2C) Inhibitor 9,
GTPL8022,
SCHEMBL15337776,
AOB5260,
HMS3653G14,
BCP12230,
2501AH,
AKOS032945137,
ZINC205220330,
NCGC00384194-02,
S7332,
SW219243-1,
A14250,
J-008285,
N-(1-{2-[(4-chloro-5-iodo-2-methoxyphenyl)amino]acetyl}piperidin-4-yl)ethene-1-sulfonamide,
D09FXD,
|
| Complexity | 593 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 512.999g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 513.775g/mol |
| Monoisotopic Mass | 512.999g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 96.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number