3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C18H15F3N2O3S — CID 118042886

IUPAC3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccccc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H15F3N2O3S/c1-2-27(25,26)16-6-4-3-5-12(16)10-23-11-22-15-8-7-13(18(19,20)21)9-14(15)17(23)24/h3-9,11H,2,10H2,1H3
InChIKeyFWBFHSLUEVRDRG-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.26
Rot. Bonds4

About 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042886) has the molecular formula C18H15F3N2O3S and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042886
Molecular FormulaC18H15F3N2O3S
Molecular Weight396.39 g/mol
Exact Mass396.08
IUPAC Name3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccccc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H15F3N2O3S/c1-2-27(25,26)16-6-4-3-5-12(16)10-23-11-22-15-8-7-13(18(19,20)21)9-14(15)17(23)24/h3-9,11H,2,10H2,1H3
InChIKeyFWBFHSLUEVRDRG-UHFFFAOYSA-N
XLogP3.26
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 118042886) is 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccccc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is FWBFHSLUEVRDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3S/c1-2-27(25,26)16-6-4-3-5-12(16)10-23-11-22-15-8-7-13(18(19,20)21)9-14(15)17(23)24/h3-9,11H,2,10H2,1H3.
What are the key properties of 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 396.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).