| CAS Number | 1008582-71-5 |
| Catalog Number | AG00H9CW |
| Chemical Name | 4-carbamoyl-2-[3-(trifluoromethyl)benzenesulfonamido]butanoic acid |
| IUPAC Name | 5-amino-5-oxo-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid |
| InChI | InChI=1S/C12H13F3N2O5S/c13-12(14,15)7-2-1-3-8(6-7)23(21,22)17-9(11(19)20)4-5-10(16)18/h1-3,6,9,17H,4-5H2,(H2,16,18)(H,19,20) |
| InChI Key | DKNVCRCWOLHANY-UHFFFAOYSA-N |
| MDL Number | MFCD05267034 |
| Molecular Formula | C12H13F3N2O5S |
| Molecular Weight | 354.3022 |
| SMILES | NC(CCC(C(O)=O)NS(C1=CC(C(F)(F)F)=CC=C1)(=O)=O)=O |
| Synonyms | 1008582-71-5,
4-carbamoyl-2-[3-(trifluoromethyl)benzenesulfonamido]butanoic acid,
EN300-10110,
5-amino-5-oxo-2-({[3-(trifluoromethyl)phenyl]sulfonyl}amino)pentanoic acid,
5-Amino-5-oxo-2-(([3-(trifluoromethyl)phenyl]sulfonyl)amino)pentanoic acid,
AC1MT7OI,
AC1Q4ZLS,
CTK7D3165,
MFCD05267034,
AKOS008011144,
MCULE-8631986696,
NE43976,
SR-01000051170,
SR-01000051170-1,
5-amino-5-oxo-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid,
CID3571208,
4-carbamoyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic Acid,
|
| Complexity | 544 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 354.05g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 354.3g/mol |
| Monoisotopic Mass | 354.05g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 135A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number