methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate

C13H14BrClN2O5S — CID 168680997

IUPACmethyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cc(Br)c(Cl)cc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C13H14BrClN2O5S/c1-22-13(19)8-3-9(14)10(15)4-11(8)17-5-7(2-12(17)18)6-23(16,20)21/h3-4,7H,2,5-6H2,1H3,(H2,16,20,21)
InChIKeyFECAQMRXQAJIKF-UHFFFAOYSA-N
MW425.69 g/mol
LogP1.53
Rot. Bonds4

About methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate

methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate (PubChem CID 168680997) has the molecular formula C13H14BrClN2O5S and a molecular weight of 425.69 g/mol. Its IUPAC name is methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
PubChem CID168680997
Molecular FormulaC13H14BrClN2O5S
Molecular Weight425.69 g/mol
Exact Mass423.95
IUPAC Namemethyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cc(Br)c(Cl)cc1N1CC(CS(N)(=O)=O)CC1=O
InChIInChI=1S/C13H14BrClN2O5S/c1-22-13(19)8-3-9(14)10(15)4-11(8)17-5-7(2-12(17)18)6-23(16,20)21/h3-4,7H,2,5-6H2,1H3,(H2,16,20,21)
InChIKeyFECAQMRXQAJIKF-UHFFFAOYSA-N
XLogP1.53
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.69
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

[1-(4-bromo-2-chloro-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681124
4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168681151
methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168681036
methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675576
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
4-chloro-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682408
[1-(2-acetyl-4-bromophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680717
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate
CID 168699417
methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717278
N-[4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]phenyl]acetamide
CID 168680711

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate (CID 168680997) is methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate is COC(=O)c1cc(Br)c(Cl)cc1N1CC(CS(N)(=O)=O)CC1=O.
What is the InChIKey of methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is FECAQMRXQAJIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2O5S/c1-22-13(19)8-3-9(14)10(15)4-11(8)17-5-7(2-12(17)18)6-23(16,20)21/h3-4,7H,2,5-6H2,1H3,(H2,16,20,21).
What are the key properties of methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate?
methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 425.69 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168680997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).