| CAS Number | 932372-01-5 |
| Catalog Number | AG01E5VD(AGN-PC-0WOKIY) |
| Chemical Name | Asapiprant |
| IUPAC Name | 2-[2-(1,3-oxazol-2-yl)-5-[4-(4-propan-2-yloxyphenyl)sulfonylpiperazin-1-yl]phenoxy]acetic acid |
| InChI | InChI=1S/C24H27N3O7S/c1-17(2)34-19-4-6-20(7-5-19)35(30,31)27-12-10-26(11-13-27)18-3-8-21(24-25-9-14-32-24)22(15-18)33-16-23(28)29/h3-9,14-15,17H,10-13,16H2,1-2H3,(H,28,29) |
| InChI Key | ZMZNWNTZRWXTJU-UHFFFAOYSA-N |
| MDL Number | MFCD28902252 |
| Molecular Formula | C24H27N3O7S |
| Molecular Weight | 501.5521 |
| SMILES | O=C(O)COC1=CC(N2CCN(S(=O)(C3=CC=C(OC(C)C)C=C3)=O)CC2)=CC=C1C4=NC=CO4 |
| UNII | B2LW71CRGL |
| Synonyms | Asapiprant,
932372-01-5,
UNII-B2LW71CRGL,
B2LW71CRGL,
S-555739,
Asapiprant [INN],
SCHEMBL1106973,
CHEMBL3545043,
CS-8174,
SB19848,
2-(2-(Oxazol-2-yl)-5-(4-(4-((propan-2-yl)oxy)benzenesulfonyl(piperazin-1-yl)phenoxy)acetic acid,
Acetic acid, 2-(5-(4-((4-(1-methylethoxy)phenyl)sulfonyl)-1-piperazinyl)-2-(2-oxazolyl)phenoxy)-,
HY-16763,
A16983,
|
| Complexity | 789 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 501.157g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 501.554g/mol |
| Monoisotopic Mass | 501.157g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 131A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number