methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate

C13H18FNO5S — CID 103833476

IUPACmethyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
SMILESCOCCCCNS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C13H18FNO5S/c1-19-8-4-3-7-15-21(17,18)12-9-10(14)5-6-11(12)13(16)20-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyNHNLGPUCLOHCGQ-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.32
Rot. Bonds8

About methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate

methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate (PubChem CID 103833476) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
PubChem CID103833476
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Namemethyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
SMILESCOCCCCNS(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C13H18FNO5S/c1-19-8-4-3-7-15-21(17,18)12-9-10(14)5-6-11(12)13(16)20-2/h5-6,9,15H,3-4,7-8H2,1-2H3
InChIKeyNHNLGPUCLOHCGQ-UHFFFAOYSA-N
XLogP1.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
CID 103833685
methyl 2-(5-methoxypentylsulfamoyl)benzoate
CID 103833559
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
CID 103837921
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120715927
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872
methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
CID 103837977
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate (CID 103833476) is methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate is COCCCCNS(=O)(=O)c1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate?
The InChIKey is NHNLGPUCLOHCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-19-8-4-3-7-15-21(17,18)12-9-10(14)5-6-11(12)13(16)20-2/h5-6,9,15H,3-4,7-8H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate?
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate has a molecular weight of 319.35 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate is sourced from PubChem (CID 103833476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).