3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide

C14H13FN2O5S — CID 126796296

IUPAC3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NS(=O)(=O)Cc2ccon2)cc1F
InChIInChI=1S/C14H13FN2O5S/c1-21-13-4-2-10(8-12(13)15)3-5-14(18)17-23(19,20)9-11-6-7-22-16-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyJXFOQCBLTGLYMX-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.48
Rot. Bonds6

About 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide

3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide (PubChem CID 126796296) has the molecular formula C14H13FN2O5S and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide
PubChem CID126796296
Molecular FormulaC14H13FN2O5S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)NS(=O)(=O)Cc2ccon2)cc1F
InChIInChI=1S/C14H13FN2O5S/c1-21-13-4-2-10(8-12(13)15)3-5-14(18)17-23(19,20)9-11-6-7-22-16-11/h2-8H,9H2,1H3,(H,17,18)
InChIKeyJXFOQCBLTGLYMX-UHFFFAOYSA-N
XLogP1.48
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide (CID 126796296) is 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide is COc1ccc(C=CC(=O)NS(=O)(=O)Cc2ccon2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide?
The InChIKey is JXFOQCBLTGLYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O5S/c1-21-13-4-2-10(8-12(13)15)3-5-14(18)17-23(19,20)9-11-6-7-22-16-11/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide?
3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide has a molecular weight of 340.33 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-N-(1,2-oxazol-3-ylmethylsulfonyl)prop-2-enamide is sourced from PubChem (CID 126796296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).