N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide

C13H16FNO4S — CID 4526022

IUPACN-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide
SMILESCC(Oc1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-9(19-12-4-2-10(14)3-5-12)13(16)15-11-6-7-20(17,18)8-11/h2-5,9,11H,6-8H2,1H3,(H,15,16)
InChIKeyZITRQXTWNABIBL-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.90
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide

N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide (PubChem CID 4526022) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide
PubChem CID4526022
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide
SMILESCC(Oc1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-9(19-12-4-2-10(14)3-5-12)13(16)15-11-6-7-20(17,18)8-11/h2-5,9,11H,6-8H2,1H3,(H,15,16)
InChIKeyZITRQXTWNABIBL-UHFFFAOYSA-N
XLogP0.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide (CID 4526022) is N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide is CC(Oc1ccc(F)cc1)C(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide?
The InChIKey is ZITRQXTWNABIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-9(19-12-4-2-10(14)3-5-12)13(16)15-11-6-7-20(17,18)8-11/h2-5,9,11H,6-8H2,1H3,(H,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide?
N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)propanamide has a molecular weight of 301.34 g/mol, XLogP of 0.90, 4 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-fluorophenoxy)propanamide is sourced from PubChem (CID 4526022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).