2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide

C11H11I3N2O4S — CID 153287417

IUPAC2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide
SMILESCN(CC(=O)NS(C)(=O)=O)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H11I3N2O4S/c1-16(5-9(17)15-21(2,19)20)11(18)7-3-6(12)4-8(13)10(7)14/h3-4H,5H2,1-2H3,(H,15,17)
InChIKeyVYJDGCHEFJAIJS-UHFFFAOYSA-N
MW648.00 g/mol
LogP1.65
Rot. Bonds4

About 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide

2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide (PubChem CID 153287417) has the molecular formula C11H11I3N2O4S and a molecular weight of 648.00 g/mol. Its IUPAC name is 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide.

Molecular Properties

Compound Name2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide
PubChem CID153287417
Molecular FormulaC11H11I3N2O4S
Molecular Weight648.00 g/mol
Exact Mass647.76
IUPAC Name2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide
SMILESCN(CC(=O)NS(C)(=O)=O)C(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H11I3N2O4S/c1-16(5-9(17)15-21(2,19)20)11(18)7-3-6(12)4-8(13)10(7)14/h3-4H,5H2,1-2H3,(H,15,17)
InChIKeyVYJDGCHEFJAIJS-UHFFFAOYSA-N
XLogP1.65
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.00
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide?
The IUPAC name of 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide (CID 153287417) is 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide.
What is the SMILES notation for 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide?
The canonical SMILES for 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide is CN(CC(=O)NS(C)(=O)=O)C(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide?
The InChIKey is VYJDGCHEFJAIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11I3N2O4S/c1-16(5-9(17)15-21(2,19)20)11(18)7-3-6(12)4-8(13)10(7)14/h3-4H,5H2,1-2H3,(H,15,17).
What are the key properties of 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide?
2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide has a molecular weight of 648.00 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide is sourced from PubChem (CID 153287417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).