N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

C15H18F2N2O4S — CID 108950205

IUPACN-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)Nc1c(F)cccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F2N2O4S/c1-2-19(10-6-7-24(22,23)9-10)14(21)8-13(20)18-15-11(16)4-3-5-12(15)17/h3-5,10H,2,6-9H2,1H3,(H,18,20)
InChIKeyZHNQEXCSXQCMNF-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.33
Rot. Bonds5

About N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide

N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (PubChem CID 108950205) has the molecular formula C15H18F2N2O4S and a molecular weight of 360.38 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
PubChem CID108950205
Molecular FormulaC15H18F2N2O4S
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC NameN-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
SMILESCCN(C(=O)CC(=O)Nc1c(F)cccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18F2N2O4S/c1-2-19(10-6-7-24(22,23)9-10)14(21)8-13(20)18-15-11(16)4-3-5-12(15)17/h3-5,10H,2,6-9H2,1H3,(H,18,20)
InChIKeyZHNQEXCSXQCMNF-UHFFFAOYSA-N
XLogP1.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
2-(2-chloro-6-fluoroanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 99838006
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
N-benzyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108945230
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
CID 108950182
5-(2,6-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-carboxamide
CID 109238164
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-propan-2-yloxyphenyl)propanediamide
CID 108950168
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-[(4-methylphenyl)methyl]propanediamide
CID 108945732
N'-(1,1-dioxothiolan-3-yl)-N-(3-fluorophenyl)-N'-methylpropanediamide
CID 108949267
N-[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl]-3-fluorobenzamide
CID 112994249
N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
CID 108965263

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The IUPAC name of N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide (CID 108950205) is N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The canonical SMILES for N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is CCN(C(=O)CC(=O)Nc1c(F)cccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
The InChIKey is ZHNQEXCSXQCMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O4S/c1-2-19(10-6-7-24(22,23)9-10)14(21)8-13(20)18-15-11(16)4-3-5-12(15)17/h3-5,10H,2,6-9H2,1H3,(H,18,20).
What are the key properties of N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide?
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide has a molecular weight of 360.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide is sourced from PubChem (CID 108950205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).