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

C13H16N2O6S — CID 168681151

IUPAC4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C13H16N2O6S/c1-21-9-2-3-10(13(17)18)11(5-9)15-6-8(4-12(15)16)7-22(14,19)20/h2-3,5,8H,4,6-7H2,1H3,(H,17,18)(H2,14,19,20)
InChIKeyJDCWPZBNRNCFRM-UHFFFAOYSA-N
MW328.35 g/mol
LogP0.03
Rot. Bonds5

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

4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168681151) has the molecular formula C13H16N2O6S and a molecular weight of 328.35 g/mol. Its IUPAC name is 4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168681151
Molecular FormulaC13H16N2O6S
Molecular Weight328.35 g/mol
Exact Mass328.07
IUPAC Name4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESCOc1ccc(C(=O)O)c(N2CC(CS(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C13H16N2O6S/c1-21-9-2-3-10(13(17)18)11(5-9)15-6-8(4-12(15)16)7-22(14,19)20/h2-3,5,8H,4,6-7H2,1H3,(H,17,18)(H2,14,19,20)
InChIKeyJDCWPZBNRNCFRM-UHFFFAOYSA-N
XLogP0.03
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]phenyl]acetamide
CID 168680711
[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681150
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681142
[1-(3-bromo-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681236
methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168680997
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719
[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
4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-methoxybenzoic acid
CID 168675646
[1-[5-methoxy-2-(propanoylamino)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675257
[1-(2-fluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675660

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168681151) is 4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is COc1ccc(C(=O)O)c(N2CC(CS(N)(=O)=O)CC2=O)c1.
What is the InChIKey of 4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is JDCWPZBNRNCFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6S/c1-21-9-2-3-10(13(17)18)11(5-9)15-6-8(4-12(15)16)7-22(14,19)20/h2-3,5,8H,4,6-7H2,1H3,(H,17,18)(H2,14,19,20).
What are the key properties of 4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 328.35 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168681151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).