2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid

C15H16FN3O5S — CID 71810317

IUPAC2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)ccc1F
InChIInChI=1S/C15H16FN3O5S/c16-14-2-1-12(7-13(14)15(20)21)25(22,23)18-10-8-17-19(9-10)11-3-5-24-6-4-11/h1-2,7-9,11,18H,3-6H2,(H,20,21)
InChIKeyJMJXRUNUKWTAGZ-UHFFFAOYSA-N
MW369.37 g/mol
LogP1.87
Rot. Bonds5

About 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid

2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid (PubChem CID 71810317) has the molecular formula C15H16FN3O5S and a molecular weight of 369.37 g/mol. Its IUPAC name is 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid
PubChem CID71810317
Molecular FormulaC15H16FN3O5S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)ccc1F
InChIInChI=1S/C15H16FN3O5S/c16-14-2-1-12(7-13(14)15(20)21)25(22,23)18-10-8-17-19(9-10)11-3-5-24-6-4-11/h1-2,7-9,11,18H,3-6H2,(H,20,21)
InChIKeyJMJXRUNUKWTAGZ-UHFFFAOYSA-N
XLogP1.87
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-[1-(2-Morpholin-4-ylethyl)pyrazol-4-yl]phenyl]sulfonylamino]benzoic acid
CID 44605021
4-acetyl-N-(1-(tetrahydro-2H-pyran-4-yl)-1H-pyrazol-4-yl)benzenesulfonamide
CID 71810301
4-Fluoro-3-[(2-fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72114195
4-[[1-(2,2,2-Trifluoroethyl)pyrazol-4-yl]sulfamoyl]benzoic acid
CID 72132808
4-[(2-Fluoro-6-pyrazol-1-ylphenyl)sulfamoyl]benzoic acid
CID 72139405
methyl 4-(N-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)sulfamoyl)benzoate
CID 72719678
4-[(1-Ethylpyrazol-4-yl)sulfamoyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 56797609
2-fluoro-4-{[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]sulfamoyl}benzoic acid
CID 137987935
2-Fluoro-5-[(1-methylpyrazol-3-yl)sulfamoyl]benzoic acid
CID 25353137
5-[(1-Ethylpyrazol-4-yl)sulfamoyl]-2-fluorobenzoic acid
CID 39837029
2-Fluoro-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 39874323
3-Fluoro-4-methyl-5-[(1-methylpyrazol-4-yl)sulfamoyl]benzoic acid
CID 43535060

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid (CID 71810317) is 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)Nc2cnn(C3CCOCC3)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid?
The InChIKey is JMJXRUNUKWTAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O5S/c16-14-2-1-12(7-13(14)15(20)21)25(22,23)18-10-8-17-19(9-10)11-3-5-24-6-4-11/h1-2,7-9,11,18H,3-6H2,(H,20,21).
What are the key properties of 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid?
2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid has a molecular weight of 369.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[1-(oxan-4-yl)pyrazol-4-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 71810317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).