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

C12H13ClN2O5S — CID 168717278

IUPACmethyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1N1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C12H13ClN2O5S/c1-20-12(17)9-3-2-7(13)4-10(9)15-6-8(5-11(15)16)21(14,18)19/h2-4,8H,5-6H2,1H3,(H2,14,18,19)
InChIKeyJRCBRLHBUNXCAO-UHFFFAOYSA-N
MW332.77 g/mol
LogP0.52
Rot. Bonds3

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

methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate (PubChem CID 168717278) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
PubChem CID168717278
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Namemethyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1N1CC(S(N)(=O)=O)CC1=O
InChIInChI=1S/C12H13ClN2O5S/c1-20-12(17)9-3-2-7(13)4-10(9)15-6-8(5-11(15)16)21(14,18)19/h2-4,8H,5-6H2,1H3,(H2,14,18,19)
InChIKeyJRCBRLHBUNXCAO-UHFFFAOYSA-N
XLogP0.52
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-bromo-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717276
1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717427
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
methyl 5-chloro-2-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)benzoate
CID 168713921
methyl 2-fluoro-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717283
methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717592
methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717280
4-methyl-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoic acid
CID 168717675
2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)terephthalic acid
CID 168718651
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168680997
1-(5-chloro-2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717358

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate (CID 168717278) is methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate is COC(=O)c1ccc(Cl)cc1N1CC(S(N)(=O)=O)CC1=O.
What is the InChIKey of methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
The InChIKey is JRCBRLHBUNXCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-20-12(17)9-3-2-7(13)4-10(9)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 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate?
methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate has a molecular weight of 332.77 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168717278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).