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

C19H17F3N2O3S — CID 122504852

IUPAC3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1cc(C)ccc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C19H17F3N2O3S/c1-3-28(26,27)17-8-12(2)4-5-13(17)10-24-11-23-16-7-6-14(19(20,21)22)9-15(16)18(24)25/h4-9,11H,3,10H2,1-2H3
InChIKeyLWINECRLXNKIGF-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.57
Rot. Bonds4

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

3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122504852) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is 3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122504852
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC Name3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1cc(C)ccc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C19H17F3N2O3S/c1-3-28(26,27)17-8-12(2)4-5-13(17)10-24-11-23-16-7-6-14(19(20,21)22)9-15(16)18(24)25/h4-9,11H,3,10H2,1-2H3
InChIKeyLWINECRLXNKIGF-UHFFFAOYSA-N
XLogP3.57
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122504852) is 3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1cc(C)ccc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is LWINECRLXNKIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c1-3-28(26,27)17-8-12(2)4-5-13(17)10-24-11-23-16-7-6-14(19(20,21)22)9-15(16)18(24)25/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 410.42 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfonyl-4-methylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122504852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).