3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid

C12H13FN2O5S — CID 168682246

IUPAC3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESNS(=O)(=O)CC1CC(=O)N(c2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C12H13FN2O5S/c13-9-3-1-2-8(12(17)18)11(9)15-5-7(4-10(15)16)6-21(14,19)20/h1-3,7H,4-6H2,(H,17,18)(H2,14,19,20)
InChIKeyDGUMACPZJNDLNG-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.17
Rot. Bonds4

About 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid

3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168682246) has the molecular formula C12H13FN2O5S and a molecular weight of 316.31 g/mol. Its IUPAC name is 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168682246
Molecular FormulaC12H13FN2O5S
Molecular Weight316.31 g/mol
Exact Mass316.05
IUPAC Name3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESNS(=O)(=O)CC1CC(=O)N(c2c(F)cccc2C(=O)O)C1
InChIInChI=1S/C12H13FN2O5S/c13-9-3-1-2-8(12(17)18)11(9)15-5-7(4-10(15)16)6-21(14,19)20/h1-3,7H,4-6H2,(H,17,18)(H2,14,19,20)
InChIKeyDGUMACPZJNDLNG-UHFFFAOYSA-N
XLogP0.17
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-nitro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682248
[1-[2-fluoro-6-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682229
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
1-(2-carboxy-6-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691543
2-(4-amino-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168700387
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505
[1-(4-benzoylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682571
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
[1-(4-cyano-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682303
4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168681151
[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682427
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168682246) is 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is NS(=O)(=O)CC1CC(=O)N(c2c(F)cccc2C(=O)O)C1.
What is the InChIKey of 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is DGUMACPZJNDLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O5S/c13-9-3-1-2-8(12(17)18)11(9)15-5-7(4-10(15)16)6-21(14,19)20/h1-3,7H,4-6H2,(H,17,18)(H2,14,19,20).
What are the key properties of 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 316.31 g/mol, XLogP of 0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168682246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).