3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

C17H23FN2O4S — CID 113126878

IUPAC3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCN(C(C)=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23FN2O4S/c1-3-19(16-9-11-25(23,24)12-16)17(22)8-10-20(13(2)21)15-6-4-14(18)5-7-15/h4-7,16H,3,8-12H2,1-2H3
InChIKeyWHBPPJCJGXCJRH-UHFFFAOYSA-N
MW370.45 g/mol
LogP1.60
Rot. Bonds6

About 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide

3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (PubChem CID 113126878) has the molecular formula C17H23FN2O4S and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
PubChem CID113126878
Molecular FormulaC17H23FN2O4S
Molecular Weight370.45 g/mol
Exact Mass370.14
IUPAC Name3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
SMILESCCN(C(=O)CCN(C(C)=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H23FN2O4S/c1-3-19(16-9-11-25(23,24)12-16)17(22)8-10-20(13(2)21)15-6-4-14(18)5-7-15/h4-7,16H,3,8-12H2,1-2H3
InChIKeyWHBPPJCJGXCJRH-UHFFFAOYSA-N
XLogP1.60
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-3-chloroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113127233
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113128927
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-ethyl-N-phenylpropanamide
CID 113121660
3-(N-acetyl-3,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113135537
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
CID 110316535
3-[acetyl-[(2-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113118428
methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
CID 113131507
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
N-(1,1-dioxothiolan-3-yl)-N,4-diethyl-3-(4-fluorophenyl)hexanamide
CID 110355785
2-(N-acetyl-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 113167317
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
N-(1,1-dioxothiolan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-propylbutanamide
CID 55358415

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The IUPAC name of 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide (CID 113126878) is 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide.
What is the SMILES notation for 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The canonical SMILES for 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is CCN(C(=O)CCN(C(C)=O)c1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
The InChIKey is WHBPPJCJGXCJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4S/c1-3-19(16-9-11-25(23,24)12-16)17(22)8-10-20(13(2)21)15-6-4-14(18)5-7-15/h4-7,16H,3,8-12H2,1-2H3.
What are the key properties of 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide?
3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide has a molecular weight of 370.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide is sourced from PubChem (CID 113126878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).