N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide

C13H13F3N2O4S — CID 108527127

IUPACN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
SMILESCN(C(=O)C(=O)Nc1ccc(F)c(F)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13F3N2O4S/c1-18(7-4-5-23(21,22)6-7)13(20)12(19)17-9-3-2-8(14)10(15)11(9)16/h2-3,7H,4-6H2,1H3,(H,17,19)
InChIKeyJGUNYDKMYPSILO-UHFFFAOYSA-N
MW350.32 g/mol
LogP0.69
Rot. Bonds2

About N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide

N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide (PubChem CID 108527127) has the molecular formula C13H13F3N2O4S and a molecular weight of 350.32 g/mol. Its IUPAC name is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide.

Molecular Properties

Compound NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
PubChem CID108527127
Molecular FormulaC13H13F3N2O4S
Molecular Weight350.32 g/mol
Exact Mass350.05
IUPAC NameN'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
SMILESCN(C(=O)C(=O)Nc1ccc(F)c(F)c1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H13F3N2O4S/c1-18(7-4-5-23(21,22)6-7)13(20)12(19)17-9-3-2-8(14)10(15)11(9)16/h2-3,7H,4-6H2,1H3,(H,17,19)
InChIKeyJGUNYDKMYPSILO-UHFFFAOYSA-N
XLogP0.69
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108985725
N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108520426
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide
CID 108985174
N-cyclopentyl-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108505985
3-(2,4-dichlorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 108989449
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527056
3-amino-N-(1,1-dioxothiolan-3-yl)-2,6-difluoro-N-methylbenzamide
CID 79773509
1-N-(2,4-difluorophenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978102
N-(4-chloro-2-fluorophenyl)-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 9110326

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide?
The IUPAC name of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide (CID 108527127) is N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide.
What is the SMILES notation for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide?
The canonical SMILES for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide is CN(C(=O)C(=O)Nc1ccc(F)c(F)c1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide?
The InChIKey is JGUNYDKMYPSILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O4S/c1-18(7-4-5-23(21,22)6-7)13(20)12(19)17-9-3-2-8(14)10(15)11(9)16/h2-3,7H,4-6H2,1H3,(H,17,19).
What are the key properties of N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide?
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide has a molecular weight of 350.32 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide is sourced from PubChem (CID 108527127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).