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

C12H13ClN2O5S — CID 168682408

IUPAC4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESNS(=O)(=O)CC1CC(=O)N(c2cc(C(=O)O)ccc2Cl)C1
InChIInChI=1S/C12H13ClN2O5S/c13-9-2-1-8(12(17)18)4-10(9)15-5-7(3-11(15)16)6-21(14,19)20/h1-2,4,7H,3,5-6H2,(H,17,18)(H2,14,19,20)
InChIKeyDBFMNZJJXIZNTR-UHFFFAOYSA-N
MW332.77 g/mol
LogP0.68
Rot. Bonds4

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

4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 168682408) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID168682408
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
SMILESNS(=O)(=O)CC1CC(=O)N(c2cc(C(=O)O)ccc2Cl)C1
InChIInChI=1S/C12H13ClN2O5S/c13-9-2-1-8(12(17)18)4-10(9)15-5-7(3-11(15)16)6-21(14,19)20/h1-2,4,7H,3,5-6H2,(H,17,18)(H2,14,19,20)
InChIKeyDBFMNZJJXIZNTR-UHFFFAOYSA-N
XLogP0.68
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
6-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 168682617
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
[1-(2-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682696
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
4-amino-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168509002
[1-(3-chloro-4-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682499
1-(5-acetyl-2-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662051
[1-(4-benzoylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682571
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
3-amino-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzenesulfonic acid
CID 168682719

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid (CID 168682408) is 4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is NS(=O)(=O)CC1CC(=O)N(c2cc(C(=O)O)ccc2Cl)C1.
What is the InChIKey of 4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is DBFMNZJJXIZNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c13-9-2-1-8(12(17)18)4-10(9)15-5-7(3-11(15)16)6-21(14,19)20/h1-2,4,7H,3,5-6H2,(H,17,18)(H2,14,19,20).
What are the key properties of 4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid?
4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 332.77 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168682408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).