methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate

C12H16FNO4S — CID 61460150

IUPACmethyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cc(C)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-9-5-6-10(13)11(8-9)14-19(16,17)7-3-4-12(15)18-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyKKTDRYUBHSFOLL-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.83
Rot. Bonds6

About methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate

methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate (PubChem CID 61460150) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
PubChem CID61460150
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Namemethyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate
SMILESCOC(=O)CCCS(=O)(=O)Nc1cc(C)ccc1F
InChIInChI=1S/C12H16FNO4S/c1-9-5-6-10(13)11(8-9)14-19(16,17)7-3-4-12(15)18-2/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyKKTDRYUBHSFOLL-UHFFFAOYSA-N
XLogP1.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluoro-5-methylphenyl)propane-1-sulfonamide
CID 60641408
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
methyl 4-[(2,6-difluorophenyl)sulfamoyl]butanoate
CID 61460236
2-fluoro-6-[(4-methoxy-4-oxobutyl)sulfonylamino]benzoic acid
CID 61457587
4-[(2-methoxy-5-methylphenyl)sulfamoyl]butanoic acid
CID 28513919
methyl 4-[(2-ethoxy-4-fluorophenyl)sulfamoyl]butanoate
CID 61460299
methyl 4-[(2-methylsulfanylphenyl)sulfamoyl]butanoate
CID 61460153
methyl 4-[(5-chloro-2-ethoxyphenyl)sulfamoyl]butanoate
CID 61460341
4-fluoro-3-(3-methoxypropylsulfonylamino)benzoic acid
CID 63290128
methyl 4-[(2-hydroxy-4-methoxyphenyl)sulfamoyl]butanoate
CID 102695904
methyl 4-[(3-amino-2,4-dimethylphenyl)sulfamoyl]butanoate
CID 61457341
methyl 4-[(4-carbamoyl-2-methylphenyl)sulfamoyl]butanoate
CID 61460295

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate?
The IUPAC name of methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate (CID 61460150) is methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate.
What is the SMILES notation for methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate?
The canonical SMILES for methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate is COC(=O)CCCS(=O)(=O)Nc1cc(C)ccc1F.
What is the InChIKey of methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate?
The InChIKey is KKTDRYUBHSFOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-9-5-6-10(13)11(8-9)14-19(16,17)7-3-4-12(15)18-2/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate?
methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate has a molecular weight of 289.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluoro-5-methylphenyl)sulfamoyl]butanoate is sourced from PubChem (CID 61460150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).