4-[[3-[[5-[(3-Ethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]phenyl]carbamoylamino]benzenesulfonyl fluoride
Basic information
- CAS
80936-62-5- Standard SMILES
CCOc1cccc(Cc2cn(Cc3cccc(NC(=O)Nc4ccc(S(=O)(=O)F)cc4)c3)c(=O)[nH]c2=O)c1- InChIKey
WOBFBSRXJARZFD-UHFFFAOYSA-N- Molecular formula
- C27H25FN4O6S
- Average molar mass
- 552.6 g/mol
- Monoisotopic mass
- 552.14788387
Names & identifiers
- Preferred name
- 4-[[3-[[5-[(3-Ethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]phenyl]carbamoylamino]benzenesulfonyl fluoride
- IUPAC
- 4-[[3-[[5-[(3-ethoxyphenyl)methyl]-2,4-dioxopyrimidin-1-yl]methyl]phenyl]carbamoylamino]benzenesulfonyl fluoride
Names & synonyms
NSC21228380936-62-5CHEMBL156500DTXSID10309556NSC-2122834-({[3-({5-[(3-Ethoxyphenyl)methyl]-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)phenyl]carbamoyl}amino)benzene-1-sulfonyl fluoride
Database identifiers
- CAS
80936-62-5- PubChem CID
- 309845
- DTXSID
DTXSID10309556- ChEMBL
CHEMBL156500
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 142 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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