N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide

C17H23FN2O4S — CID 108965263

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
SMILESCCN(C(=O)C(C)(C)C(=O)Nc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23FN2O4S/c1-4-20(12-9-10-25(23,24)11-12)16(22)17(2,3)15(21)19-14-8-6-5-7-13(14)18/h5-8,12H,4,9-11H2,1-3H3,(H,19,21)
InChIKeyQMPBKOFSFIUMAZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.83
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide (PubChem CID 108965263) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
PubChem CID108965263
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide
SMILESCCN(C(=O)C(C)(C)C(=O)Nc1ccccc1F)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23FN2O4S/c1-4-20(12-9-10-25(23,24)11-12)16(22)17(2,3)15(21)19-14-8-6-5-7-13(14)18/h5-8,12H,4,9-11H2,1-3H3,(H,19,21)
InChIKeyQMPBKOFSFIUMAZ-UHFFFAOYSA-N
XLogP1.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.83
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

N-(1,1-dioxothiolan-3-yl)-N'-(4-ethoxyphenyl)-N-ethyl-2,2-dimethylpropanediamide
CID 108965272
3-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-1-ethylurea
CID 108989871
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(trifluoromethyl)anilino]acetamide
CID 109003538
N-(1,1-dioxothiolan-3-yl)-N'-(2-ethoxyphenyl)-N,2,2-trimethylpropanediamide
CID 108964769
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
N-(2-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964758
N-(2-tert-butylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N',2,2-trimethylpropanediamide
CID 108964754
N-cycloheptyl-N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-2,2-dimethylpropanediamide
CID 108965235
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125138754
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
1-[(3S)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(2-methylphenyl)thiourea
CID 8681117
2-(2-chloro-6-fluoroanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 99838006

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide (CID 108965263) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide is CCN(C(=O)C(C)(C)C(=O)Nc1ccccc1F)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide?
The InChIKey is QMPBKOFSFIUMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-4-20(12-9-10-25(23,24)11-12)16(22)17(2,3)15(21)19-14-8-6-5-7-13(14)18/h5-8,12H,4,9-11H2,1-3H3,(H,19,21).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide has a molecular weight of 370.45 g/mol, XLogP of 1.83, 5 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-ethyl-N'-(2-fluorophenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 108965263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).