methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate

C12H13BrN2O5S — CID 168717280

IUPACmethyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(S(N)(=O)=O)CC2=O)cc1Br
InChIInChI=1S/C12H13BrN2O5S/c1-20-12(17)9-3-2-7(4-10(9)13)15-6-8(5-11(15)16)21(14,18)19/h2-4,8H,5-6H2,1H3,(H2,14,18,19)
InChIKeyVNBPBUWAKNLIPA-UHFFFAOYSA-N
MW377.22 g/mol
LogP0.63
Rot. Bonds3

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

methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate (PubChem CID 168717280) has the molecular formula C12H13BrN2O5S and a molecular weight of 377.22 g/mol. Its IUPAC name is methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
PubChem CID168717280
Molecular FormulaC12H13BrN2O5S
Molecular Weight377.22 g/mol
Exact Mass375.97
IUPAC Namemethyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(S(N)(=O)=O)CC2=O)cc1Br
InChIInChI=1S/C12H13BrN2O5S/c1-20-12(17)9-3-2-7(4-10(9)13)15-6-8(5-11(15)16)21(14,18)19/h2-4,8H,5-6H2,1H3,(H2,14,18,19)
InChIKeyVNBPBUWAKNLIPA-UHFFFAOYSA-N
XLogP0.63
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 50.63
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 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
methyl 4-bromo-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717276
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
1-(3,4-dibromophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718706
methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717278
1-(3-bromo-4-fluorophenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168718709
methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168681036
methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717592
methyl 2-hydroxy-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702194
N-[4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)phenyl]acetamide
CID 168716951
1-(4-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717379

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate (CID 168717280) is methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2CC(S(N)(=O)=O)CC2=O)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
The InChIKey is VNBPBUWAKNLIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5S/c1-20-12(17)9-3-2-7(4-10(9)13)15-6-8(5-11(15)16)21(14,18)19/h2-4,8H,5-6H2,1H3,(H2,14,18,19).
What are the key properties of methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate has a molecular weight of 377.22 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168717280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).