N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

C13H14F2N2O4S — CID 108985725

IUPACN-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)Nc1ccc(F)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14F2N2O4S/c1-17(9-4-5-22(20,21)7-9)13(19)12(18)16-8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,18)
InChIKeyOMEHCAZWYBNNOB-UHFFFAOYSA-N
MW332.33 g/mol
LogP0.55
Rot. Bonds2

About N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide

N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (PubChem CID 108985725) has the molecular formula C13H14F2N2O4S and a molecular weight of 332.33 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
PubChem CID108985725
Molecular FormulaC13H14F2N2O4S
Molecular Weight332.33 g/mol
Exact Mass332.06
IUPAC NameN-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
SMILESCN(C(=O)C(=O)Nc1ccc(F)c(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H14F2N2O4S/c1-17(9-4-5-22(20,21)7-9)13(19)12(18)16-8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,18)
InChIKeyOMEHCAZWYBNNOB-UHFFFAOYSA-N
XLogP0.55
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamidophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108526481
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2,3,4-trifluorophenyl)oxamide
CID 108527127
N-(3,4-difluorophenyl)-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyridazine-3-carboxamide
CID 109122985
N-(3-chloro-4-fluorophenyl)-N'-[2-(dimethylamino)ethyl]-N'-(1,1-dioxothiolan-3-yl)oxamide
CID 108527172
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
3-(2,4-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-methylurea
CID 47108063
N-(3,4-difluorophenyl)-2-[(1,1-dioxothiolan-3-yl)-ethylamino]pyrimidine-5-carboxamide
CID 109261795
N'-(1,1-dioxothiolan-3-yl)-N-[2-(2-fluorophenyl)ethyl]-N'-methyloxamide
CID 108985174
N-[4-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]phenyl]acetamide
CID 108989427
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The IUPAC name of N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide (CID 108985725) is N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is CN(C(=O)C(=O)Nc1ccc(F)c(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
The InChIKey is OMEHCAZWYBNNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4S/c1-17(9-4-5-22(20,21)7-9)13(19)12(18)16-8-2-3-10(14)11(15)6-8/h2-3,6,9H,4-5,7H2,1H3,(H,16,18).
What are the key properties of N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide?
N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide has a molecular weight of 332.33 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide is sourced from PubChem (CID 108985725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).