2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide

C13H16FNO5S — CID 56740479

IUPAC2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)COc1ccc(F)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C13H16FNO5S/c1-15(11-7-21(18,19)8-12(11)16)13(17)6-20-10-4-2-9(14)3-5-10/h2-5,11-12,16H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyMIRDGOWNQFFNMG-VXGBXAGGSA-N
MW317.34 g/mol
LogP-0.18
Rot. Bonds4

About 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide

2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide (PubChem CID 56740479) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide
PubChem CID56740479
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide
SMILESCN(C(=O)COc1ccc(F)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C13H16FNO5S/c1-15(11-7-21(18,19)8-12(11)16)13(17)6-20-10-4-2-9(14)3-5-10/h2-5,11-12,16H,6-8H2,1H3/t11-,12-/m1/s1
InChIKeyMIRDGOWNQFFNMG-VXGBXAGGSA-N
XLogP-0.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-2-phenoxyacetamide
CID 2850487
N-(1,1-dioxothiolan-3-yl)-2-(2-fluorophenoxy)propanamide
CID 2935977
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N-methyl-2-[3-(3-methyl-butoxy)-phenoxy]-acetamide
CID 649793
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-methyl-2-(4-phenoxyphenoxy)acetamide
CID 633100
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 4520259
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylphenoxy)-N-methylacetamide
CID 2729771
2-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3236331
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 2998069
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-phenoxyacetamide
CID 2792219
2-(4-bromo-2-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4884493
N-methyl-N-[(S)-3-methyl-1,1-dioxo-1lambda-tetrahydro-3H-thien-3-yl](p-fluorophenoxy)acetamide
CID 7256199
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-2-(4-fluorophenoxy)-N-(2-methylpropyl)acetamide
CID 16268815

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The IUPAC name of 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide (CID 56740479) is 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The canonical SMILES for 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide is CN(C(=O)COc1ccc(F)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide?
The InChIKey is MIRDGOWNQFFNMG-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-15(11-7-21(18,19)8-12(11)16)13(17)6-20-10-4-2-9(14)3-5-10/h2-5,11-12,16H,6-8H2,1H3/t11-,12-/m1/s1.
What are the key properties of 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide?
2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide has a molecular weight of 317.34 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]-N-methylacetamide is sourced from PubChem (CID 56740479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).