| CAS Number | 1050909-55-1 |
| Catalog Number | AG019PAY |
| Chemical Name | 2-chloro-1-[4-(3-nitrobenzenesulfonyl)piperazin-1-yl]ethan-1-one |
| IUPAC Name | 2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone |
| InChI | InChI=1S/C12H14ClN3O5S/c13-9-12(17)14-4-6-15(7-5-14)22(20,21)11-3-1-2-10(8-11)16(18)19/h1-3,8H,4-7,9H2 |
| InChI Key | GLHQXTDSKLYAQX-UHFFFAOYSA-N |
| MDL Number | MFCD09971328 |
| Molecular Formula | C12H14ClN3O5S |
| Molecular Weight | 347.7747 |
| SMILES | [O-][N+](C1=CC(S(N2CCN(C(CCl)=O)CC2)(=O)=O)=CC=C1)=O |
| Synonyms | 2-chloro-1-[4-(3-nitrobenzenesulfonyl)piperazin-1-yl]ethan-1-one,
1050909-55-1,
1-(chloroacetyl)-4-[(3-nitrophenyl)sulfonyl]piperazine,
AC1Q1X8Z,
CTK6H5141,
ZINC12504851,
AKOS008068550,
MCULE-8203650605,
NE21395,
EN300-23035,
|
| Complexity | 522 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 347.034g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 347.77g/mol |
| Monoisotopic Mass | 347.034g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 112A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number