3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C14H16F2N2O4S — CID 102557622

IUPAC3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(CS(C)(=O)=O)NC(=O)C1CC(c2c(F)cccc2F)=NO1
InChIInChI=1S/C14H16F2N2O4S/c1-8(7-23(2,20)21)17-14(19)12-6-11(18-22-12)13-9(15)4-3-5-10(13)16/h3-5,8,12H,6-7H2,1-2H3,(H,17,19)
InChIKeyOPXSAKZERVCNOV-UHFFFAOYSA-N
MW346.36 g/mol
LogP1.01
Rot. Bonds5

About 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 102557622) has the molecular formula C14H16F2N2O4S and a molecular weight of 346.36 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID102557622
Molecular FormulaC14H16F2N2O4S
Molecular Weight346.36 g/mol
Exact Mass346.08
IUPAC Name3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESCC(CS(C)(=O)=O)NC(=O)C1CC(c2c(F)cccc2F)=NO1
InChIInChI=1S/C14H16F2N2O4S/c1-8(7-23(2,20)21)17-14(19)12-6-11(18-22-12)13-9(15)4-3-5-10(13)16/h3-5,8,12H,6-7H2,1-2H3,(H,17,19)
InChIKeyOPXSAKZERVCNOV-UHFFFAOYSA-N
XLogP1.01
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 102557622) is 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is CC(CS(C)(=O)=O)NC(=O)C1CC(c2c(F)cccc2F)=NO1.
What is the InChIKey of 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is OPXSAKZERVCNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O4S/c1-8(7-23(2,20)21)17-14(19)12-6-11(18-22-12)13-9(15)4-3-5-10(13)16/h3-5,8,12H,6-7H2,1-2H3,(H,17,19).
What are the key properties of 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 346.36 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-N-(1-methylsulfonylpropan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 102557622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).