3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid

C12H15FN2O4S — CID 79187645

IUPAC3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCNCC2)c(F)c1
InChIInChI=1S/C12H15FN2O4S/c13-10-7-8(12(16)17)1-2-11(10)20(18,19)15-9-3-5-14-6-4-9/h1-2,7,9,14-15H,3-6H2,(H,16,17)
InChIKeyKHUKLRBEJLHBIM-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.55
Rot. Bonds4

About 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid

3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid (PubChem CID 79187645) has the molecular formula C12H15FN2O4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid
PubChem CID79187645
Molecular FormulaC12H15FN2O4S
Molecular Weight302.33 g/mol
Exact Mass302.07
IUPAC Name3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC2CCNCC2)c(F)c1
InChIInChI=1S/C12H15FN2O4S/c13-10-7-8(12(16)17)1-2-11(10)20(18,19)15-9-3-5-14-6-4-9/h1-2,7,9,14-15H,3-6H2,(H,16,17)
InChIKeyKHUKLRBEJLHBIM-UHFFFAOYSA-N
XLogP0.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid (CID 79187645) is 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC2CCNCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid?
The InChIKey is KHUKLRBEJLHBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O4S/c13-10-7-8(12(16)17)1-2-11(10)20(18,19)15-9-3-5-14-6-4-9/h1-2,7,9,14-15H,3-6H2,(H,16,17).
What are the key properties of 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid?
3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid has a molecular weight of 302.33 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(piperidin-4-ylsulfamoyl)benzoic acid is sourced from PubChem (CID 79187645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).