| CAS Number | 729582-35-8 |
| Catalog Number | AG019NSJ |
| Chemical Name | 3-[1-butyl-5-(diethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid |
| IUPAC Name | 3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid |
| InChI | InChI=1S/C18H27N3O4S/c1-4-7-12-21-16-9-8-14(26(24,25)20(5-2)6-3)13-15(16)19-17(21)10-11-18(22)23/h8-9,13H,4-7,10-12H2,1-3H3,(H,22,23) |
| InChI Key | NYWAELKLKKYXFV-UHFFFAOYSA-N |
| MDL Number | MFCD03970831 |
| Molecular Formula | C18H27N3O4S |
| Molecular Weight | 381.4897 |
| SMILES | CCCCN1C2=C(C=C(S(N(CC)CC)(=O)=O)C=C2)N=C1CCC(O)=O |
| Synonyms | 3-[1-butyl-5-(diethylsulfamoyl)-1H-1,3-benzodiazol-2-yl]propanoic acid,
3-(1-Butyl-5-diethylsulfamoyl-1H-benzoimidazol-2-yl)-propionic acid,
729582-35-8,
AC1NMU1Q,
AC1Q2WX3,
MLS001003004,
CHEMBL1511287,
CTK6E2398,
CHEBI:105530,
HMS2753H09,
AKOS034464337,
ZINC169301489,
MCULE-1945014813,
NE12726,
SMR000372653,
EN300-11680,
Z56896944,
3-[1-butyl-5-(diethylsulfamoyl)benzimidazol-2-yl]propanoic acid,
CID5057093,
3-[1-butyl-5-(diethylsulfamoyl)benzoimidazol-2-yl]propanoic Acid,
|
| Complexity | 559 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 381.172g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 381.491g/mol |
| Monoisotopic Mass | 381.172g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number