| CAS Number | 565181-85-3 |
| Catalog Number | AG00IA32 |
| Chemical Name | 4-Oxo-4-[4-(phenylsulfonyl)piperazin-1-yl]butanoic acid |
| IUPAC Name | 4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid |
| InChI | InChI=1S/C14H18N2O5S/c17-13(6-7-14(18)19)15-8-10-16(11-9-15)22(20,21)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19) |
| InChI Key | XHOUBJHVTQEPLD-UHFFFAOYSA-N |
| MDL Number | MFCD03989648 |
| Molecular Formula | C14H18N2O5S |
| Molecular Weight | 326.3681 |
| SMILES | OC(CCC(N1CCN(S(C2=CC=CC=C2)(=O)=O)CC1)=O)=O |
| Synonyms | 4-oxo-4-[4-(phenylsulfonyl)piperazin-1-yl]butanoic acid,
565181-85-3,
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxobutanoic acid,
4-Oxo-4-(4-(phenylsulfonyl)piperazin-1-yl)butanoic acid,
4-oxo-4-[4-(phenylsulfonyl)piperazinyl]butanoic acid,
AC1M0L8F,
AC1Q755A,
CTK7J2761,
ZINC2457839,
MFCD03989648,
SBB040563,
STK475620,
AKOS000268818,
MCULE-4395705310,
NE12795,
ST45174793,
EN300-08254,
4-(4-phenylsulfonylpiperazin-1-yl)-4-oxo-butyric acid,
4-[4-(phenylsulfonyl)piperazin-1-yl]-4-oxobutanoic acid,
CID2052034,
4-[4-(benzenesulfonyl)piperazin-1-yl]-4-oxo-butanoic Acid,
|
| Complexity | 500 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 326.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 326.367g/mol |
| Monoisotopic Mass | 326.094g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number