[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C13H15N3O4S — CID 168681142

IUPAC[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCOc1ccc(N2CC(CS(N)(=O)=O)CC2=O)c(C#N)c1
InChIInChI=1S/C13H15N3O4S/c1-20-11-2-3-12(10(5-11)6-14)16-7-9(4-13(16)17)8-21(15,18)19/h2-3,5,9H,4,7-8H2,1H3,(H2,15,18,19)
InChIKeyBGUVFARMOXYGDF-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.21
Rot. Bonds4

About [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168681142) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168681142
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Name[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESCOc1ccc(N2CC(CS(N)(=O)=O)CC2=O)c(C#N)c1
InChIInChI=1S/C13H15N3O4S/c1-20-11-2-3-12(10(5-11)6-14)16-7-9(4-13(16)17)8-21(15,18)19/h2-3,5,9H,4,7-8H2,1H3,(H2,15,18,19)
InChIKeyBGUVFARMOXYGDF-UHFFFAOYSA-N
XLogP0.21
TPSA113.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-cyano-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681150
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
[1-(2-cyano-5-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681429
4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168681151
N-[4-methoxy-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]phenyl]acetamide
CID 168680711
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
[1-(3-bromo-5-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681236
methyl 2-cyano-4-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168681036
methyl 4-[4-(chlorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-cyanobenzoate
CID 168672958
2-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxybenzonitrile
CID 168699547
[1-(2-fluoro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675660

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168681142) is [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is COc1ccc(N2CC(CS(N)(=O)=O)CC2=O)c(C#N)c1.
What is the InChIKey of [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is BGUVFARMOXYGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-20-11-2-3-12(10(5-11)6-14)16-7-9(4-13(16)17)8-21(15,18)19/h2-3,5,9H,4,7-8H2,1H3,(H2,15,18,19).
What are the key properties of [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 309.35 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyano-4-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168681142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).