[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

C11H11F2IN2O3S — CID 168682389

IUPAC[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2cc(F)c(F)cc2I)C1
InChIInChI=1S/C11H11F2IN2O3S/c12-7-2-9(14)10(3-8(7)13)16-4-6(1-11(16)17)5-20(15,18)19/h2-3,6H,1,4-5H2,(H2,15,18,19)
InChIKeyWZOQAJKMSLCKJX-UHFFFAOYSA-N
MW416.19 g/mol
LogP1.21
Rot. Bonds3

About [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide

[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (PubChem CID 168682389) has the molecular formula C11H11F2IN2O3S and a molecular weight of 416.19 g/mol. Its IUPAC name is [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
PubChem CID168682389
Molecular FormulaC11H11F2IN2O3S
Molecular Weight416.19 g/mol
Exact Mass415.95
IUPAC Name[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
SMILESNS(=O)(=O)CC1CC(=O)N(c2cc(F)c(F)cc2I)C1
InChIInChI=1S/C11H11F2IN2O3S/c12-7-2-9(14)10(3-8(7)13)16-4-6(1-11(16)17)5-20(15,18)19/h2-3,6H,1,4-5H2,(H2,15,18,19)
InChIKeyWZOQAJKMSLCKJX-UHFFFAOYSA-N
XLogP1.21
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
[1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682321
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682417
[1-(4-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682685
[1-(2,5-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682427
[1-(3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682505
[1-(2-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682696
[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682704
[5-oxo-1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673907
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
[1-(6-fluoro-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682613
[1-(6-fluoro-4-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681619

Frequently Asked Questions

What is the IUPAC name of [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide (CID 168682389) is [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is NS(=O)(=O)CC1CC(=O)N(c2cc(F)c(F)cc2I)C1.
What is the InChIKey of [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
The InChIKey is WZOQAJKMSLCKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2IN2O3S/c12-7-2-9(14)10(3-8(7)13)16-4-6(1-11(16)17)5-20(15,18)19/h2-3,6H,1,4-5H2,(H2,15,18,19).
What are the key properties of [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide?
[1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide has a molecular weight of 416.19 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,5-difluoro-2-iodophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 168682389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).