| CAS Number | 742094-60-6 |
| Catalog Number | AG00FC31 |
| Chemical Name | 2-(3-Nitro-4-(pyrrolidin-1-yl)phenylsulfonamido)acetic acid |
| IUPAC Name | 2-[(3-nitro-4-pyrrolidin-1-ylphenyl)sulfonylamino]acetic acid |
| InChI | InChI=1S/C12H15N3O6S/c16-12(17)8-13-22(20,21)9-3-4-10(11(7-9)15(18)19)14-5-1-2-6-14/h3-4,7,13H,1-2,5-6,8H2,(H,16,17) |
| InChI Key | QRJVNKHBCYPSLO-UHFFFAOYSA-N |
| MDL Number | MFCD05261212 |
| Molecular Formula | C12H15N3O6S |
| Molecular Weight | 329.3290 |
| SMILES | O=C(O)CNS(=O)(C1=CC=C(N2CCCC2)C([N+]([O-])=O)=C1)=O |
| Synonyms | 742094-60-6,
{[(3-nitro-4-pyrrolidin-1-ylphenyl)sulfonyl]amino}acetic acid,
2-(3-Nitro-4-(pyrrolidin-1-yl)phenylsulfonamido)acetic acid,
2-[3-nitro-4-(pyrrolidin-1-yl)benzenesulfonamido]acetic acid,
[[(3-nitro-4-pyrrolidin-1-ylphenyl)sulfonyl]amino]acetic acid,
AC1MZ52W,
AC1Q762S,
CTK7J5333,
2-[(3-nitro-4-pyrrolidin-1-ylphenyl)sulfonylamino]acetic acid,
ZINC3887514,
AKOS008024201,
MCULE-6292984005,
NE13024,
EN300-08828,
J-502785,
2-{[3-nitro-4-(pyrrolidin-1-yl)benzene]sulfonamido}acetic acid,
CID3867122,
2-[(3-nitro-4-pyrrolidin-1-yl-phenyl)sulfonylamino]acetic Acid,
|
| Complexity | 520 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 329.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 329.327g/mol |
| Monoisotopic Mass | 329.068g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 141A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number