| CAS Number | 1171661-56-5 |
| Catalog Number | AG01ARM8(AGN-PC-0WCOD9) |
| Chemical Name | 1-(benzenesulfonyl)-4-[(2-bromophenyl)methyl]piperidine-4-carboxylic acid |
| IUPAC Name | 1-(benzenesulfonyl)-4-[(2-bromophenyl)methyl]piperidine-4-carboxylic acid |
| InChI | InChI=1S/C19H20BrNO4S/c20-17-9-5-4-6-15(17)14-19(18(22)23)10-12-21(13-11-19)26(24,25)16-7-2-1-3-8-16/h1-9H,10-14H2,(H,22,23) |
| InChI Key | SOVFJDTYKOGFLD-UHFFFAOYSA-N |
| MDL Number | MFCD11987064 |
| Molecular Formula | C19H20BrNO4S |
| Molecular Weight | 438.3354 |
| SMILES | OC(C1(CCN(S(C2=CC=CC=C2)(=O)=O)CC1)CC1=C(Br)C=CC=C1)=O |
| Synonyms | 1171661-56-5,
4-(2-bromobenzyl)-1-(phenylsulfonyl)piperidine-4-carboxylic acid,
ZINC34936179,
AKOS015957338,
MCULE-4789883242,
F2189-0058,
1-(benzenesulfonyl)-4-[(2-bromophenyl)methyl]piperidine-4-carboxylic acid,
|
| Complexity | 589 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 437.03g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 438.336g/mol |
| Monoisotopic Mass | 437.03g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number