3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid

C13H16FNO5S — CID 104654796

IUPAC3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid
SMILESCC1CC(NS(=O)(=O)c2ccc(C(=O)O)cc2F)CCO1
InChIInChI=1S/C13H16FNO5S/c1-8-6-10(4-5-20-8)15-21(18,19)12-3-2-9(13(16)17)7-11(12)14/h2-3,7-8,10,15H,4-6H2,1H3,(H,16,17)
InChIKeyXURKFUXDXYNWOY-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.37
Rot. Bonds4

About 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid

3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid (PubChem CID 104654796) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid
PubChem CID104654796
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid
SMILESCC1CC(NS(=O)(=O)c2ccc(C(=O)O)cc2F)CCO1
InChIInChI=1S/C13H16FNO5S/c1-8-6-10(4-5-20-8)15-21(18,19)12-3-2-9(13(16)17)7-11(12)14/h2-3,7-8,10,15H,4-6H2,1H3,(H,16,17)
InChIKeyXURKFUXDXYNWOY-UHFFFAOYSA-N
XLogP1.37
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[(3-methylcyclopentyl)sulfamoyl]benzoic acid
CID 114543676
3-fluoro-4-(oxan-4-ylsulfamoyl)benzoic acid
CID 79187362
3-fluoro-4-[(4-methylcyclohexyl)sulfamoyl]benzoic acid
CID 79180239
4-(cyclohexylsulfamoyl)-3-fluorobenzoic acid
CID 79187274
3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid
CID 79187645
2,4-difluoro-3-(hydroxymethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106002581
5-bromo-4-[(2-methyloxan-4-yl)sulfamoyl]thiophene-2-carboxylic acid
CID 104654800
2-fluoro-5-(methylaminomethyl)-N-(2-methyloxan-4-yl)benzenesulfonamide
CID 106093867
4-[(2,3-dimethylcyclopentyl)sulfamoyl]-3-fluorobenzoic acid
CID 79178105
3-fluoro-4-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 79187579
3-fluoro-4-[[(1R)-4-methylcyclohex-3-en-1-yl]sulfamoyl]benzoic acid
CID 166302985
methyl 2-[(2-methyloxan-4-yl)sulfamoyl]benzoate
CID 103887621

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid (CID 104654796) is 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid is CC1CC(NS(=O)(=O)c2ccc(C(=O)O)cc2F)CCO1.
What is the InChIKey of 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid?
The InChIKey is XURKFUXDXYNWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-6-10(4-5-20-8)15-21(18,19)12-3-2-9(13(16)17)7-11(12)14/h2-3,7-8,10,15H,4-6H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid?
3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyloxan-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 104654796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).