| CAS Number | 888103-39-7 |
| Catalog Number | AG01A0OF |
| Chemical Name | 4-Oxo-4-{4-[4-(propan-2-yl)benzenesulfonyl]piperazin-1-yl}butanoic acid |
| IUPAC Name | 4-oxo-4-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]butanoic acid |
| InChI | InChI=1S/C17H24N2O5S/c1-13(2)14-3-5-15(6-4-14)25(23,24)19-11-9-18(10-12-19)16(20)7-8-17(21)22/h3-6,13H,7-12H2,1-2H3,(H,21,22) |
| InChI Key | QAMQSYDSTKFZGR-UHFFFAOYSA-N |
| MDL Number | MFCD06024205 |
| Molecular Formula | C17H24N2O5S |
| Molecular Weight | 368.4479 |
| SMILES | CC(C1=CC=C(S(N2CCN(C(CCC(O)=O)=O)CC2)(=O)=O)C=C1)C |
| Synonyms | 4-oxo-4-{4-[4-(propan-2-yl)benzenesulfonyl]piperazin-1-yl}butanoic acid,
888103-39-7,
SBB040560,
ZINC36724654,
AKOS000268814,
MCULE-5427844834,
NE13090,
4-[4-(4-Isopropylphenylsulfonyl)piperazin-1-yl]-4-oxo-butyric acid,
4-(4-{[4-(methylethyl)phenyl]sulfonyl}piperazinyl)-4-oxobutanoic acid,
|
| Complexity | 568 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 368.141g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 368.448g/mol |
| Monoisotopic Mass | 368.141g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 103A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number