methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate

C13H15FN2O5S — CID 168717592

IUPACmethyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CC(S(N)(=O)=O)CC2=O)c(C)cc1F
InChIInChI=1S/C13H15FN2O5S/c1-7-3-10(14)9(13(18)21-2)5-11(7)16-6-8(4-12(16)17)22(15,19)20/h3,5,8H,4,6H2,1-2H3,(H2,15,19,20)
InChIKeyJOUUHPMAIKOUOG-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.31
Rot. Bonds3

About methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate

methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate (PubChem CID 168717592) has the molecular formula C13H15FN2O5S and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
PubChem CID168717592
Molecular FormulaC13H15FN2O5S
Molecular Weight330.34 g/mol
Exact Mass330.07
IUPAC Namemethyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cc(N2CC(S(N)(=O)=O)CC2=O)c(C)cc1F
InChIInChI=1S/C13H15FN2O5S/c1-7-3-10(14)9(13(18)21-2)5-11(7)16-6-8(4-12(16)17)22(15,19)20/h3,5,8H,4,6H2,1-2H3,(H2,15,19,20)
InChIKeyJOUUHPMAIKOUOG-UHFFFAOYSA-N
XLogP0.31
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-fluoro-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717283
methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717278
2,4-difluoro-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168718624
methyl 4-bromo-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717276
1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717594
methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717280
methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693295
methyl 4-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)thiophene-3-carboxylate
CID 168717961
methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713921
5-oxo-1-(2,3,4-trifluorophenyl)pyrrolidine-3-sulfonamide
CID 168718544
1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717353
methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
CID 168699418

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate (CID 168717592) is methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate is COC(=O)c1cc(N2CC(S(N)(=O)=O)CC2=O)c(C)cc1F.
What is the InChIKey of methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
The InChIKey is JOUUHPMAIKOUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5S/c1-7-3-10(14)9(13(18)21-2)5-11(7)16-6-8(4-12(16)17)22(15,19)20/h3,5,8H,4,6H2,1-2H3,(H2,15,19,20).
What are the key properties of methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate has a molecular weight of 330.34 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168717592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).