4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid

C12H12F2N2O5S — CID 168682235

IUPAC4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESNS(=O)(=O)CC1CC(=O)N(c2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C12H12F2N2O5S/c13-8-2-7(12(18)19)10(3-9(8)14)16-4-6(1-11(16)17)5-22(15,20)21/h2-3,6H,1,4-5H2,(H,18,19)(H2,15,20,21)
InChIKeyUOIFBRRAROYAIH-UHFFFAOYSA-N
MW334.30 g/mol
LogP0.30
Rot. Bonds4

About 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid

4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168682235) has the molecular formula C12H12F2N2O5S and a molecular weight of 334.30 g/mol. Its IUPAC name is 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168682235
Molecular FormulaC12H12F2N2O5S
Molecular Weight334.30 g/mol
Exact Mass334.04
IUPAC Name4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESNS(=O)(=O)CC1CC(=O)N(c2cc(F)c(F)cc2C(=O)O)C1
InChIInChI=1S/C12H12F2N2O5S/c13-8-2-7(12(18)19)10(3-9(8)14)16-4-6(1-11(16)17)5-22(15,20)21/h2-3,6H,1,4-5H2,(H,18,19)(H2,15,20,21)
InChIKeyUOIFBRRAROYAIH-UHFFFAOYSA-N
XLogP0.30
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682389
3-fluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682246
4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168681151
[1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682321
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682427
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505
[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680717
4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682408
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
[1-(2-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682696

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168682235) is 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is NS(=O)(=O)CC1CC(=O)N(c2cc(F)c(F)cc2C(=O)O)C1.
What is the InChIKey of 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is UOIFBRRAROYAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5S/c13-8-2-7(12(18)19)10(3-9(8)14)16-4-6(1-11(16)17)5-22(15,20)21/h2-3,6H,1,4-5H2,(H,18,19)(H2,15,20,21).
What are the key properties of 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 334.30 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168682235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).