N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide

C14H19FN2O3S — CID 108997717

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
SMILESCN(C(=O)CNCc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19FN2O3S/c1-17(13-6-7-21(19,20)10-13)14(18)9-16-8-11-2-4-12(15)5-3-11/h2-5,13,16H,6-10H2,1H3
InChIKeyXOGQQNXUURHOTN-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.56
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide (PubChem CID 108997717) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
PubChem CID108997717
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide
SMILESCN(C(=O)CNCc1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19FN2O3S/c1-17(13-6-7-21(19,20)10-13)14(18)9-16-8-11-2-4-12(15)5-3-11/h2-5,13,16H,6-10H2,1H3
InChIKeyXOGQQNXUURHOTN-UHFFFAOYSA-N
XLogP0.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[2-(4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 109025084
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(pyridin-3-ylmethylamino)acetamide
CID 108999351
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-methylacetamide
CID 113151002
N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide
CID 110296558
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
1-(1,1-dioxothiolan-3-yl)-3-[(3-fluoro-4-methylphenyl)methyl]-1-methylurea
CID 43063565
N-[5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113028710
2-(4-bromophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238248
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
2-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 60671834
2-acetamido-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110687013

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide (CID 108997717) is N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide is CN(C(=O)CNCc1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide?
The InChIKey is XOGQQNXUURHOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-17(13-6-7-21(19,20)10-13)14(18)9-16-8-11-2-4-12(15)5-3-11/h2-5,13,16H,6-10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide has a molecular weight of 314.38 g/mol, XLogP of 0.56, 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)-2-[(4-fluorophenyl)methylamino]-N-methylacetamide is sourced from PubChem (CID 108997717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).