[4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C16H14ClF2NO5S — CID 54492081

IUPAC[4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1OCC(F)F
InChIInChI=1S/C16H14ClF2NO5S/c1-26(22,23)16-9(4-5-11(17)15(16)24-7-12(18)19)13(21)10-6-20-25-14(10)8-2-3-8/h4-6,8,12H,2-3,7H2,1H3
InChIKeyXWLDOTHPIVFUTI-UHFFFAOYSA-N
MW405.81 g/mol
LogP3.48
Rot. Bonds7

About [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

[4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54492081) has the molecular formula C16H14ClF2NO5S and a molecular weight of 405.81 g/mol. Its IUPAC name is [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54492081
Molecular FormulaC16H14ClF2NO5S
Molecular Weight405.81 g/mol
Exact Mass405.02
IUPAC Name[4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1OCC(F)F
InChIInChI=1S/C16H14ClF2NO5S/c1-26(22,23)16-9(4-5-11(17)15(16)24-7-12(18)19)13(21)10-6-20-25-14(10)8-2-3-8/h4-6,8,12H,2-3,7H2,1H3
InChIKeyXWLDOTHPIVFUTI-UHFFFAOYSA-N
XLogP3.48
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.81
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54492081) is [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CS(=O)(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1OCC(F)F.
What is the InChIKey of [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is XWLDOTHPIVFUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2NO5S/c1-26(22,23)16-9(4-5-11(17)15(16)24-7-12(18)19)13(21)10-6-20-25-14(10)8-2-3-8/h4-6,8,12H,2-3,7H2,1H3.
What are the key properties of [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
[4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 405.81 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-(2,2-difluoroethoxy)-2-methylsulfonylphenyl]-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54492081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).