| CAS Number | 937012-68-5 |
| Catalog Number | AG00GUXE(AGN-PC-0WR0NK) |
| Chemical Name | 4-Boc-1-[(4-bromobenzene)sulfonyl]homopiperazine |
| IUPAC Name | tert-butyl 4-(4-bromophenyl)sulfonyl-1,4-diazepane-1-carboxylate |
| InChI | InChI=1S/C16H23BrN2O4S/c1-16(2,3)23-15(20)18-9-4-10-19(12-11-18)24(21,22)14-7-5-13(17)6-8-14/h5-8H,4,9-12H2,1-3H3 |
| InChI Key | RWITZYGOTODACS-UHFFFAOYSA-N |
| MDL Number | MFCD18915052 |
| Molecular Formula | C16H23BrN2O4S |
| Molecular Weight | 419.3338 |
| SMILES | Brc1ccc(cc1)S(=O)(=O)N1CCCN(CC1)C(=O)OC(C)(C)C |
| Synonyms | 937012-68-5,
4-BOC-1-[(4-BROMOBENZENE)SULFONYL]HOMOPIPERAZINE,
tert-Butyl 4-((4-bromophenyl)sulfonyl)-1,4-diazepane-1-carboxylate,
SCHEMBL14490210,
DTXSID00725504,
RWITZYGOTODACS-UHFFFAOYSA-N,
ZINC66322922,
C-2592,
tert-Butyl 4-(4-bromophenylsulfonyl)-1,4-diazepane-1-carboxylate,
tert-Butyl 4-(4-bromobenzene-1-sulfonyl)-1,4-diazepane-1-carboxylate,
|
| Complexity | 533 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 418.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 419.334g/mol |
| Monoisotopic Mass | 418.056g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 75.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number