methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate

C13H16FNO5S — CID 103833498

IUPACmethyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C13H16FNO5S/c1-19-13(16)11-3-2-9(14)8-12(11)21(17,18)15-10-4-6-20-7-5-10/h2-3,8,10,15H,4-7H2,1H3
InChIKeyLRWMYTYIRAVCOR-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.07
Rot. Bonds4

About methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate

methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate (PubChem CID 103833498) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
PubChem CID103833498
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Namemethyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NC1CCOCC1
InChIInChI=1S/C13H16FNO5S/c1-19-13(16)11-3-2-9(14)8-12(11)21(17,18)15-10-4-6-20-7-5-10/h2-3,8,10,15H,4-7H2,1H3
InChIKeyLRWMYTYIRAVCOR-UHFFFAOYSA-N
XLogP1.07
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-fluoro-2-(thiolan-3-ylsulfamoyl)benzoate
CID 103836299
methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate
CID 103833514
methyl 4-fluoro-2-[(2-methylcyclopropyl)sulfamoyl]benzoate
CID 102919514
methyl 4-fluoro-2-[[(4R)-3-oxo-1,2-oxazolidin-4-yl]sulfamoyl]benzoate
CID 102919579
methyl 2-(cyclopentyloxysulfamoyl)-4-fluorobenzoate
CID 102919619
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 2-[cyclopropyl(methyl)sulfamoyl]-4-fluorobenzoate
CID 113230618
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
CID 103833685
methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate
CID 119960838
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
CID 102919571
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate (CID 103833498) is methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NC1CCOCC1.
What is the InChIKey of methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate?
The InChIKey is LRWMYTYIRAVCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-19-13(16)11-3-2-9(14)8-12(11)21(17,18)15-10-4-6-20-7-5-10/h2-3,8,10,15H,4-7H2,1H3.
What are the key properties of methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate?
methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate has a molecular weight of 317.34 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate is sourced from PubChem (CID 103833498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).