methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate

C12H16FNO5S — CID 103837921

IUPACmethyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCCC(C)O
InChIInChI=1S/C12H16FNO5S/c1-8(15)5-6-14-20(17,18)11-7-9(13)3-4-10(11)12(16)19-2/h3-4,7-8,14-15H,5-6H2,1-2H3
InChIKeyLKHZNVLMJRVKCM-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.66
Rot. Bonds6

About methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate

methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate (PubChem CID 103837921) has the molecular formula C12H16FNO5S and a molecular weight of 305.33 g/mol. Its IUPAC name is methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
PubChem CID103837921
Molecular FormulaC12H16FNO5S
Molecular Weight305.33 g/mol
Exact Mass305.07
IUPAC Namemethyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(F)cc1S(=O)(=O)NCCC(C)O
InChIInChI=1S/C12H16FNO5S/c1-8(15)5-6-14-20(17,18)11-7-9(13)3-4-10(11)12(16)19-2/h3-4,7-8,14-15H,5-6H2,1-2H3
InChIKeyLKHZNVLMJRVKCM-UHFFFAOYSA-N
XLogP0.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
methyl 4-fluoro-2-(2-methylsulfanylethylsulfamoyl)benzoate
CID 103833416
methyl 4-fluoro-2-[3-(methylamino)propylsulfamoyl]benzoate;hydrochloride
CID 119965118
methyl 4-fluoro-2-(4-methoxybutylsulfamoyl)benzoate
CID 103833476
methyl 4-fluoro-2-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120715927
methyl 4-fluoro-2-(2-methylsulfanylpropylsulfamoyl)benzoate
CID 103837977
methyl 2-(2-ethylbutylsulfamoyl)-4-fluorobenzoate
CID 103833610
methyl 2-(2-ethoxypropylsulfamoyl)-4-fluorobenzoate
CID 103836092
methyl 2-(3-cyclopropylpropylsulfamoyl)-4-fluorobenzoate
CID 103833685
methyl 4-fluoro-2-(1-methoxypropan-2-ylsulfamoyl)benzoate
CID 103833409
methyl 4-fluoro-2-[(4-hydroxy-3-methylbutan-2-yl)sulfamoyl]benzoate
CID 103835718
methyl 2-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl]-4-fluorobenzoate
CID 104858872

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate?
The IUPAC name of methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate (CID 103837921) is methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate is COC(=O)c1ccc(F)cc1S(=O)(=O)NCCC(C)O.
What is the InChIKey of methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate?
The InChIKey is LKHZNVLMJRVKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO5S/c1-8(15)5-6-14-20(17,18)11-7-9(13)3-4-10(11)12(16)19-2/h3-4,7-8,14-15H,5-6H2,1-2H3.
What are the key properties of methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate?
methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate has a molecular weight of 305.33 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-(3-hydroxybutylsulfamoyl)benzoate is sourced from PubChem (CID 103837921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).