| CAS Number | 153012-65-8 |
| Catalog Number | AG00AE3F(AGN-PC-0WOYQQ) |
| Chemical Name | PF 2825 |
| IUPAC Name | 3-(2-ethylhexylamino)-4-phenoxy-5-sulfamoylbenzoic acid |
| InChI | InChI=1S/C21H28N2O5S/c1-3-5-9-15(4-2)14-23-18-12-16(21(24)25)13-19(29(22,26)27)20(18)28-17-10-7-6-8-11-17/h6-8,10-13,15,23H,3-5,9,14H2,1-2H3,(H,24,25)(H2,22,26,27) |
| InChI Key | MDNHIMFOFVKGQA-UHFFFAOYSA-N |
| MDL Number | MFCD31562951 |
| Molecular Formula | C21H28N2O5S |
| Molecular Weight | 420.5224 |
| SMILES | CCCCC(CC)CNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O |
| Synonyms | N-Desbutyl-N-(2-ethylhexyl) Bumetanide,
153012-65-8,
DTXSID40747523,
PF 2825,
FT-0665978,
3-(Aminosulfonyl)-5-[(2-ethylhexyl)amino]-4-phenoxybenzoic Acid,
3-[(2-ETHYLHEXYL)AMINO]-4-PHENOXY-5-SULFAMOYLBENZOIC ACID,
MDNHIMFOFVKGQA-UHFFFAOYSA-N,
|
| Complexity | 601 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 420.172g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 420.524g/mol |
| Monoisotopic Mass | 420.172g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 127A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number