3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid

C13H18FNO5S — CID 106290816

IUPAC3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid
SMILESCCCC(C)(O)CNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18FNO5S/c1-3-6-13(2,18)8-15-21(19,20)11-5-4-9(12(16)17)7-10(11)14/h4-5,7,15,18H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyYWWJMZWSGJWLRS-UHFFFAOYSA-N
MW319.35 g/mol
LogP1.35
Rot. Bonds7

About 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid

3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid (PubChem CID 106290816) has the molecular formula C13H18FNO5S and a molecular weight of 319.35 g/mol. Its IUPAC name is 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid
PubChem CID106290816
Molecular FormulaC13H18FNO5S
Molecular Weight319.35 g/mol
Exact Mass319.09
IUPAC Name3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid
SMILESCCCC(C)(O)CNS(=O)(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H18FNO5S/c1-3-6-13(2,18)8-15-21(19,20)11-5-4-9(12(16)17)7-10(11)14/h4-5,7,15,18H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyYWWJMZWSGJWLRS-UHFFFAOYSA-N
XLogP1.35
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-hydroxy-2-methylpentyl)sulfamoyl]pyridine-3-carboxylic acid
CID 106290912
3-fluoro-4-[(2-methoxy-2-oxoethyl)sulfamoyl]benzoic acid
CID 79187630
2,4-difluoro-N-(2-hydroxy-2-methylbutyl)benzenesulfonamide
CID 65113216
3,4-difluoro-5-[(2-hydroxy-2-methylbutyl)sulfamoyl]benzoic acid
CID 105114768
3-fluoro-4-[(3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 79187850
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
4-[(4-amino-4-oxobutyl)sulfamoyl]-3-fluorobenzoic acid
CID 79187711
3-fluoro-4-[(2-hydroxy-3-methoxy-3-oxopropyl)sulfamoyl]benzoic acid
CID 107216404
3-fluoro-4-(4-hydroxypentylsulfamoyl)benzoic acid
CID 106120547
4-amino-2-bromo-N-(2-hydroxy-2-methylpentyl)benzenesulfonamide
CID 106289563
4-amino-2-chloro-N-(2-hydroxy-2-methylpentyl)benzenesulfonamide
CID 106289599
3-fluoro-4-[(5-methylthiophen-2-yl)methylsulfamoyl]benzoic acid
CID 79177879

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid (CID 106290816) is 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid is CCCC(C)(O)CNS(=O)(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid?
The InChIKey is YWWJMZWSGJWLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO5S/c1-3-6-13(2,18)8-15-21(19,20)11-5-4-9(12(16)17)7-10(11)14/h4-5,7,15,18H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid?
3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid has a molecular weight of 319.35 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-hydroxy-2-methylpentyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 106290816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).