| CAS Number | 744242-78-2 |
| Catalog Number | AG019JEZ |
| Chemical Name | 3-[1-butyl-5-(dimethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid |
| IUPAC Name | 3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]propanoic acid |
| InChI | InChI=1S/C16H23N3O4S/c1-4-5-10-19-14-7-6-12(24(22,23)18(2)3)11-13(14)17-15(19)8-9-16(20)21/h6-7,11H,4-5,8-10H2,1-3H3,(H,20,21) |
| InChI Key | DAPIFPUVXQTHQI-UHFFFAOYSA-N |
| MDL Number | MFCD26386298 |
| Molecular Formula | C16H23N3O4S |
| Molecular Weight | 353.4365 |
| SMILES | CCCCN1C2=C(C=C(S(N(C)C)(=O)=O)C=C2)N=C1CCC(O)=O |
| Synonyms | 3-[1-butyl-5-(dimethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid,
3-{1-butyl-5-[(dimethylamino)sulfonyl]-1H-benzimidazol-2-yl}propanoic acid,
744242-78-2,
AC1N9JKG,
AC1Q2WX2,
MLS000760412,
CHEMBL1444104,
CTK6E2397,
HMS1722E21,
HMS2719H19,
ZINC6125315,
AKOS034469037,
MCULE-5297365127,
NE13050,
SMR000369683,
EN300-09283,
Z56974852,
3-[1-butyl-5-(dimethylsulfamoyl)benzimidazol-2-yl]propanoic acid,
CID4386570,
3-[1-butyl-5-(dimethylsulfamoyl)benzoimidazol-2-yl]propanoic Acid,
|
| Complexity | 532 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 353.141g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 353.437g/mol |
| Monoisotopic Mass | 353.141g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number