4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid

C13H16FNO5S — CID 43610883

IUPAC4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
SMILESCN(C1CCOCC1)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO5S/c1-15(10-4-6-20-7-5-10)21(18,19)12-8-9(13(16)17)2-3-11(12)14/h2-3,8,10H,4-7H2,1H3,(H,16,17)
InChIKeyZTEZTXYBBQNCTH-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.32
Rot. Bonds4

About 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid

4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid (PubChem CID 43610883) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
PubChem CID43610883
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid
SMILESCN(C1CCOCC1)S(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO5S/c1-15(10-4-6-20-7-5-10)21(18,19)12-8-9(13(16)17)2-3-11(12)14/h2-3,8,10H,4-7H2,1H3,(H,16,17)
InChIKeyZTEZTXYBBQNCTH-UHFFFAOYSA-N
XLogP1.32
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]benzoic acid
CID 9160518
3-(dimethylsulfamoyl)-4-fluorobenzoic acid
CID 11118373
3-bromo-4-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733920
3-[cyclopentyl(methyl)sulfamoyl]-5-fluoro-4-methylbenzoic acid
CID 43510499
4-fluoro-3-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 61203150
3-amino-4-[methyl(oxan-4-yl)sulfamoyl]benzamide
CID 81466272
5-methyl-4-[methyl(oxan-4-yl)sulfamoyl]furan-2-carboxylic acid
CID 62803631
3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 102861058
3-[cyclopropyl(2-methoxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 60951447
3-fluoro-4-[methyl(oxolan-3-yl)amino]benzoic acid
CID 82739555
3-bromo-4-methyl-5-[methyl(oxolan-3-yl)sulfamoyl]benzoic acid
CID 82733595
3-(dimethylaminosulfamoyl)-4-fluorobenzoic acid
CID 83005612

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid?
The IUPAC name of 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid (CID 43610883) is 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid is CN(C1CCOCC1)S(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid?
The InChIKey is ZTEZTXYBBQNCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-15(10-4-6-20-7-5-10)21(18,19)12-8-9(13(16)17)2-3-11(12)14/h2-3,8,10H,4-7H2,1H3,(H,16,17).
What are the key properties of 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid?
4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[methyl(oxan-4-yl)sulfamoyl]benzoic acid is sourced from PubChem (CID 43610883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).