methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate

C14H15N3O5S — CID 168681036

IUPACmethyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CS(N)(=O)=O)CC2=O)cc1C#N
InChIInChI=1S/C14H15N3O5S/c1-22-14(19)12-3-2-11(5-10(12)6-15)17-7-9(4-13(17)18)8-23(16,20)21/h2-3,5,9H,4,7-8H2,1H3,(H2,16,20,21)
InChIKeyNHZLPNHFIHVPCA-UHFFFAOYSA-N
MW337.36 g/mol
LogP-0.01
Rot. Bonds4

About methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate

methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate (PubChem CID 168681036) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
PubChem CID168681036
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Namemethyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CS(N)(=O)=O)CC2=O)cc1C#N
InChIInChI=1S/C14H15N3O5S/c1-22-14(19)12-3-2-11(5-10(12)6-15)17-7-9(4-13(17)18)8-23(16,20)21/h2-3,5,9H,4,7-8H2,1H3,(H2,16,20,21)
InChIKeyNHZLPNHFIHVPCA-UHFFFAOYSA-N
XLogP-0.01
TPSA130.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673108
[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681150
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681142
[1-(3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683120
methyl 2-bromo-4-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717280
methyl 5-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-2-fluorobenzoate
CID 168672954
methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168680997
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429
[1-[3-(hydrazinecarbonyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683124
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
CID 168672958

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate (CID 168681036) is methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC(CS(N)(=O)=O)CC2=O)cc1C#N.
What is the InChIKey of methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is NHZLPNHFIHVPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-22-14(19)12-3-2-11(5-10(12)6-15)17-7-9(4-13(17)18)8-23(16,20)21/h2-3,5,9H,4,7-8H2,1H3,(H2,16,20,21).
What are the key properties of methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate?
methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 337.36 g/mol, XLogP of -0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168681036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).