N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide

C14H18FNO3S — CID 48851101

IUPACN-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide
SMILESCC(Cc1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO3S/c1-10(8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-20(18,19)9-13/h2-5,10,13H,6-9H2,1H3,(H,16,17)
InChIKeyLCEQRTLFRISZAA-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.31
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide

N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide (PubChem CID 48851101) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide
PubChem CID48851101
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide
SMILESCC(Cc1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C14H18FNO3S/c1-10(8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-20(18,19)9-13/h2-5,10,13H,6-9H2,1H3,(H,16,17)
InChIKeyLCEQRTLFRISZAA-UHFFFAOYSA-N
XLogP1.31
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide (CID 48851101) is N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide is CC(Cc1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide?
The InChIKey is LCEQRTLFRISZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-10(8-11-2-4-12(15)5-3-11)14(17)16-13-6-7-20(18,19)9-13/h2-5,10,13H,6-9H2,1H3,(H,16,17).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide?
N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide has a molecular weight of 299.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 48851101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).