3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

C11H13FN2O5S2 — CID 120529686

IUPAC3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1csc(C(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C11H13FN2O5S2/c1-13-21(18,19)7-4-8(20-5-7)9(15)14-3-2-11(12,6-14)10(16)17/h4-5,13H,2-3,6H2,1H3,(H,16,17)
InChIKeyDHSFBMKKQFXMOE-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.29
Rot. Bonds4

About 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 120529686) has the molecular formula C11H13FN2O5S2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID120529686
Molecular FormulaC11H13FN2O5S2
Molecular Weight336.37 g/mol
Exact Mass336.02
IUPAC Name3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCNS(=O)(=O)c1csc(C(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C11H13FN2O5S2/c1-13-21(18,19)7-4-8(20-5-7)9(15)14-3-2-11(12,6-14)10(16)17/h4-5,13H,2-3,6H2,1H3,(H,16,17)
InChIKeyDHSFBMKKQFXMOE-UHFFFAOYSA-N
XLogP0.29
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 120529686) is 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is CNS(=O)(=O)c1csc(C(=O)N2CCC(F)(C(=O)O)C2)c1.
What is the InChIKey of 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DHSFBMKKQFXMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O5S2/c1-13-21(18,19)7-4-8(20-5-7)9(15)14-3-2-11(12,6-14)10(16)17/h4-5,13H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 336.37 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[4-(methylsulfamoyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).