| CAS Number | 888111-57-7 |
| Catalog Number | AG01A0OJ |
| Chemical Name | 4-(4-[(5-Bromothiophen-2-yl)sulfonyl]piperazin-1-yl)-4-oxobutanoic acid |
| IUPAC Name | 4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid |
| InChI | InChI=1S/C12H15BrN2O5S2/c13-9-1-4-12(21-9)22(19,20)15-7-5-14(6-8-15)10(16)2-3-11(17)18/h1,4H,2-3,5-8H2,(H,17,18) |
| InChI Key | MKOLGZVKBDUNAN-UHFFFAOYSA-N |
| MDL Number | MFCD06024395 |
| Molecular Formula | C12H15BrN2O5S2 |
| Molecular Weight | 411.2919 |
| SMILES | OC(CCC(N1CCN(S(C2SC(Br)=CC=2)(=O)=O)CC1)=O)=O |
| Synonyms | 4-{4-[(5-bromothiophen-2-yl)sulfonyl]piperazin-1-yl}-4-oxobutanoic acid,
888111-57-7,
AC1O63UD,
ZINC6727252,
SBB040574,
STK475490,
AKOS000268762,
MCULE-8312383934,
NE13091,
Z90316779,
4-{4-[(5-bromo(2-thienyl))sulfonyl]piperazinyl}-4-oxobutanoic acid,
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxobutanoic acid,
4-[4-(5-Bromothiophene-2-sulfonyl)piperazin-1-yl]-4-oxo-butyric acid,
CID6467842,
4-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-4-oxo-butanoic Acid,
|
| Complexity | 528 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 409.961g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 411.285g/mol |
| Monoisotopic Mass | 409.961g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 132A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number