| CAS Number | 785792-45-2 |
| Catalog Number | AG019JYH |
| Chemical Name | 2-(chloromethyl)-1-ethyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole |
| IUPAC Name | 2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole |
| InChI | InChI=1S/C15H20ClN3O2S/c1-2-19-14-7-6-12(10-13(14)17-15(19)11-16)22(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3 |
| InChI Key | LFZOAQKFRFNKEO-UHFFFAOYSA-N |
| MDL Number | MFCD06351004 |
| Molecular Formula | C15H20ClN3O2S |
| Molecular Weight | 341.8562 |
| SMILES | CCN1C2=C(C=C(S(N3CCCCC3)(=O)=O)C=C2)N=C1CCl |
| Synonyms | 2-(chloromethyl)-1-ethyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole,
2-(chloromethyl)-1-ethyl-5-(piperidin-1-ylsulfonyl)-1H-benzimidazole,
785792-45-2,
AC1MZGYK,
AC1Q2ZZ6,
CTK6H6902,
ZINC6079607,
AKOS030694876,
MCULE-9281633136,
NE13174,
EN300-10733,
SR-01000057107,
SR-01000057107-1,
2-(chloromethyl)-1-ethyl-5-piperidin-1-ylsulfonylbenzimidazole,
CID3872324,
2-(chloromethyl)-1-ethyl-5-(1-piperidylsulfonyl)benzoimidazole,
|
| Complexity | 476 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 341.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 341.854g/mol |
| Monoisotopic Mass | 341.096g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number