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

C14H20FNO4S — CID 103833570

IUPACmethyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
SMILESCCCC(C)(C)NS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H20FNO4S/c1-5-8-14(2,3)16-21(18,19)12-9-10(15)6-7-11(12)13(17)20-4/h6-7,9,16H,5,8H2,1-4H3
InChIKeyMPEJEXZNGNUREU-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.47
Rot. Bonds6

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

methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate (PubChem CID 103833570) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
PubChem CID103833570
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Namemethyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate
SMILESCCCC(C)(C)NS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H20FNO4S/c1-5-8-14(2,3)16-21(18,19)12-9-10(15)6-7-11(12)13(17)20-4/h6-7,9,16H,5,8H2,1-4H3
InChIKeyMPEJEXZNGNUREU-UHFFFAOYSA-N
XLogP2.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-fluoro-2-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]benzoate
CID 102919553
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120715927
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092
methyl 4-fluoro-2-(pyrrol-1-ylsulfamoyl)benzoate
CID 102919571
methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
CID 103835718
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
methyl 2-[butan-2-yl(ethyl)sulfamoyl]-4-fluorobenzoate
CID 102919416

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate (CID 103833570) is methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate is CCCC(C)(C)NS(=O)(=O)c1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate?
The InChIKey is MPEJEXZNGNUREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-5-8-14(2,3)16-21(18,19)12-9-10(15)6-7-11(12)13(17)20-4/h6-7,9,16H,5,8H2,1-4H3.
What are the key properties of methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate?
methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate has a molecular weight of 317.38 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(2-methylpentan-2-ylsulfamoyl)benzoate is sourced from PubChem (CID 103833570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).