| CAS Number | 1025058-89-2 |
| Catalog Number | AG008U33 |
| Chemical Name | 2-(2-Chlorobenzamido)-4-(methylsulfonyl)butanoic acid |
| IUPAC Name | 2-[(2-chlorobenzoyl)amino]-4-methylsulfonylbutanoic acid |
| InChI | InChI=1S/C12H14ClNO5S/c1-20(18,19)7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17) |
| InChI Key | NGFNQJSTFVSYTG-UHFFFAOYSA-N |
| MDL Number | MFCD08691092 |
| Molecular Formula | C12H14ClNO5S |
| Molecular Weight | 319.7613 |
| SMILES | O=C(O)C(NC(C1=CC=CC=C1Cl)=O)CCS(=O)(C)=O |
| Synonyms | 2-[(2-chlorobenzoyl)amino]-4-(methylsulfonyl)butanoic acid,
1025058-89-2,
2-[(2-chlorophenyl)formamido]-4-methanesulfonylbutanoic acid,
2-(2-Chlorobenzamido)-4-(methylsulfonyl)butanoic acid,
AC1Q4GME,
CTK7I4931,
AKOS009075891,
MCULE-7108873392,
NE13990,
EN300-23077,
J-510000,
Z227830180,
2-[(2-chlorobenzoyl)amino]-4-(methylsulfonyl)butanoic acid, AldrichCPR,
3-(methylthio)-1,2,4-oxadiazol-5-amine,
N-[(benzylamino)carbonyl]-2-chloropropanamide,
2-[(2-chlorobenzoyl)amino]-4-methylsulfonylbutanoic acid,
104941-55-1,
|
| Complexity | 459 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 319.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 319.756g/mol |
| Monoisotopic Mass | 319.028g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number