N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide

C16H22FNO3S — CID 110316535

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
SMILESCCN(C(=O)CC(C)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FNO3S/c1-3-18(15-8-9-22(20,21)11-15)16(19)10-12(2)13-4-6-14(17)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyNQKILVFVGVHBHW-UHFFFAOYSA-N
MW327.42 g/mol
LogP2.35
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide (PubChem CID 110316535) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
PubChem CID110316535
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide
SMILESCCN(C(=O)CC(C)c1ccc(F)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H22FNO3S/c1-3-18(15-8-9-22(20,21)11-15)16(19)10-12(2)13-4-6-14(17)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3
InChIKeyNQKILVFVGVHBHW-UHFFFAOYSA-N
XLogP2.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N,4-diethyl-3-(4-fluorophenyl)hexanamide
CID 110355785
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113126878
3-acetamido-N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylphenyl)propanamide
CID 134011457
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 52532535
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 51114006
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-fluoro-2-methylphenyl)sulfonylamino]acetamide
CID 112994308
2-[[5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 3877999
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7633122
2-[[4-benzyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 41117875
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 35525279

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide (CID 110316535) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide is CCN(C(=O)CC(C)c1ccc(F)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide?
The InChIKey is NQKILVFVGVHBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-3-18(15-8-9-22(20,21)11-15)16(19)10-12(2)13-4-6-14(17)7-5-13/h4-7,12,15H,3,8-11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide has a molecular weight of 327.42 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-fluorophenyl)butanamide is sourced from PubChem (CID 110316535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).