3-[2-[4-[[2,6-Diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]methoxy]phenyl]ethylsulfamoyl]benzenesulfonyl fluoride; sulfuric acid

HCID 420179

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Basic information

CAS: 25288-31-7
Standard SMILES: Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(COc2ccc(CCNS(=O)(=O)c3cccc(S(=O)(=O)F)c3)cc2)n1.O=S(=O)(O)O
InChIKey: LLKSNXMZGTUINU-UHFFFAOYSA-N
Molecular formula: C25H24Cl2FN5O9S3
Average molar mass: 724.6 g/mol
Monoisotopic mass: 723.0097244

Names & identifiers

Preferred name: 3-[2-[4-[[2,6-Diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]methoxy]phenyl]ethylsulfamoyl]benzenesulfonyl fluoride; sulfuric acid
IUPAC: 3-[2-[4-[[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]methoxy]phenyl]ethylsulfamoyl]benzenesulfonyl fluoride;sulfuric acid

Names & synonyms

25288-31-7NSC1215233-[2-[4-[[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]methoxy]phenyl]ethylsulfamoyl]benzenesulfonyl fluoride; sulfuric acidDTXSID10329416NSC-121523Sulfuric acid--3-{[2-(4-{[2,6-diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]methoxy}phenyl)ethyl]sulfamoyl}benzene-1-sulfonyl fluoride (1/1)

Database identifiers

CAS: 25288-31-7
PubChem CID: 420179
DTXSID: DTXSID10329416

Properties

Computed structural properties

Topological polar surface area: 267 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 15
Rotatable bonds: 10
Heavy atoms: 45
Formal charge: 0
Complexity: 1,110

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