Basic information
- CAS
80936-59-0- Standard SMILES
CCOc1cccc(Cc2cn(Cc3ccc(NC(=O)c4cccc(S(=O)(=O)F)c4)cc3)c(=O)[nH]c2=O)c1- InChIKey
CISHADCYGXHTIG-UHFFFAOYSA-N- Molecular formula
- C27H24FN3O6S
- Average molar mass
- 537.6 g/mol
- Monoisotopic mass
- 537.13698483
Names & identifiers
- Preferred name
- 3-[[4-[[5-[(3-Ethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]phenyl]carbamoyl]benzenesulfonyl fluoride
- IUPAC
- 3-[[4-[[5-[(3-ethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]phenyl]carbamoyl]benzenesulfonyl fluoride
Names & synonyms
NSC21228480936-59-0CHEMBL155182DTXSID70309557NSC-2122843-{[4-({5-[(3-Ethoxyphenyl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)phenyl]carbamoyl}benzene-1-sulfonyl fluoride
Database identifiers
- CAS
80936-59-0- PubChem CID
- 309846
- DTXSID
DTXSID70309557- ChEMBL
CHEMBL155182
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,000
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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