| CAS Number | 1569309-92-7 |
| Catalog Number | AG01E2EB(AGN-PC-0WP0RH) |
| Chemical Name | DBIBB |
| IUPAC Name | 2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid |
| InChI | InChI=1S/C23H20N2O6S/c26-21-17-10-5-7-15-8-6-11-18(20(15)17)22(27)25(21)14-4-3-13-24-32(30,31)19-12-2-1-9-16(19)23(28)29/h1-2,5-12,24H,3-4,13-14H2,(H,28,29) |
| InChI Key | POLJNARIJSROOS-UHFFFAOYSA-N |
| MDL Number | MFCD30719258 |
| Molecular Formula | C23H20N2O6S |
| Molecular Weight | 452.4797 |
| SMILES | O=C(C1=C2C(C=CC=C23)=CC=C1)N(CCCCNS(C4=C(C(O)=O)C=CC=C4)(=O)=O)C3=O |
| Synonyms | DBIBB,
CHEMBL3322502,
1569309-92-7,
SCHEMBL15485358,
AOB6906,
POLJNARIJSROOS-UHFFFAOYSA-N,
BDBM50056347,
ZINC148642319,
AS-16981,
2-[4-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)butylsulfamoyl]benzoic acid,
|
| Complexity | 808 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 452.104g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 452.481g/mol |
| Monoisotopic Mass | 452.104g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 129A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number