2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

C12H14FNO5S — CID 7976393

IUPAC2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F
InChIInChI=1S/C12H14FNO5S/c1-8(15)7-19-12(16)10-6-9(4-5-11(10)13)20(17,18)14(2)3/h4-6H,7H2,1-3H3
InChIKeyXXARQZIQJVUOIN-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.82
Rot. Bonds5

About 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate

2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (PubChem CID 7976393) has the molecular formula C12H14FNO5S and a molecular weight of 303.31 g/mol. Its IUPAC name is 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.

Molecular Properties

Compound Name2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
PubChem CID7976393
Molecular FormulaC12H14FNO5S
Molecular Weight303.31 g/mol
Exact Mass303.06
IUPAC Name2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
SMILESCC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F
InChIInChI=1S/C12H14FNO5S/c1-8(15)7-19-12(16)10-6-9(4-5-11(10)13)20(17,18)14(2)3/h4-6H,7H2,1-3H3
InChIKeyXXARQZIQJVUOIN-UHFFFAOYSA-N
XLogP0.82
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976405
cyanomethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976390
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
[2-(2-methoxyethylamino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976212
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976449
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 8569196
(2-morpholin-4-yl-2-oxoethyl) 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976407
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976303
2-oxopropyl 5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 29200680
[2-(2,4-dimethylanilino)-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976443
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976105
2-(4-methoxyphenoxy)ethyl 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976122

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The IUPAC name of 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate (CID 7976393) is 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate.
What is the SMILES notation for 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The canonical SMILES for 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is CC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1F.
What is the InChIKey of 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
The InChIKey is XXARQZIQJVUOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO5S/c1-8(15)7-19-12(16)10-6-9(4-5-11(10)13)20(17,18)14(2)3/h4-6H,7H2,1-3H3.
What are the key properties of 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate?
2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate has a molecular weight of 303.31 g/mol, XLogP of 0.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 5-(dimethylsulfamoyl)-2-fluorobenzoate is sourced from PubChem (CID 7976393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).