| CAS Number | 1008946-47-1 |
| Catalog Number | AG019IMU |
| Chemical Name | 1-{4-[(methoxycarbonyl)amino]benzenesulfonyl}pyrrolidine-2-carboxylic acid |
| IUPAC Name | 1-[4-(methoxycarbonylamino)phenyl]sulfonylpyrrolidine-2-carboxylic acid |
| InChI | InChI=1S/C13H16N2O6S/c1-21-13(18)14-9-4-6-10(7-5-9)22(19,20)15-8-2-3-11(15)12(16)17/h4-7,11H,2-3,8H2,1H3,(H,14,18)(H,16,17) |
| InChI Key | IZXNCTIKDNVKDB-UHFFFAOYSA-N |
| MDL Number | MFCD06255097 |
| Molecular Formula | C13H16N2O6S |
| Molecular Weight | 328.3409 |
| SMILES | COC(NC1=CC=C(S(N2C(C(O)=O)CCC2)(=O)=O)C=C1)=O |
| Synonyms | 1-{4-[(methoxycarbonyl)amino]benzenesulfonyl}pyrrolidine-2-carboxylic acid,
1008946-47-1,
1-({4-[(METHOXYCARBONYL)AMINO]PHENYL}SULFONYL)PYRROLIDINE-2-CARBOXYLIC ACID,
AC1MY2TW,
CTK6J2917,
SBB039105,
STL229352,
1-[4-(methoxycarbonylamino)phenyl]sulfonylpyrrolidine-2-carboxylic Acid,
AKOS000122454,
MCULE-7674223860,
EN300-07168,
1-({4-[(methoxycarbonyl)amino]phenyl}sulfonyl)proline,
1-{[4-(methoxycarbonylamino)phenyl]sulfonyl}pyrrolidine-2-carboxylic acid,
1-({4-[(methoxycarbonyl)amino]benzene}sulfonyl)pyrrolidine-2-carboxylic acid,
CID3850267,
|
| Complexity | 521 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 328.073g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 328.339g/mol |
| Monoisotopic Mass | 328.073g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 121A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number