3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C18H14F4N2O3S — CID 122504920

IUPAC3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(F)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14F4N2O3S/c1-2-28(26,27)16-6-4-13(19)7-11(16)9-24-10-23-15-5-3-12(18(20,21)22)8-14(15)17(24)25/h3-8,10H,2,9H2,1H3
InChIKeyYWJSUYQCRAQMHV-UHFFFAOYSA-N
MW414.38 g/mol
LogP3.40
Rot. Bonds4

About 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122504920) has the molecular formula C18H14F4N2O3S and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122504920
Molecular FormulaC18H14F4N2O3S
Molecular Weight414.38 g/mol
Exact Mass414.07
IUPAC Name3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(F)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14F4N2O3S/c1-2-28(26,27)16-6-4-13(19)7-11(16)9-24-10-23-15-5-3-12(18(20,21)22)8-14(15)17(24)25/h3-8,10H,2,9H2,1H3
InChIKeyYWJSUYQCRAQMHV-UHFFFAOYSA-N
XLogP3.40
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(4-Methylphenyl)sulfanylpropyl]quinazolin-4-one
CID 2994115
3-[3-(phenylsulfanyl)propyl]-4(3H)-quinazolinone
CID 7285520
2-[3-(2,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 5134296
3-(2-Ethanesulfonyl-5-fluoro-benzyl)-6-trifluoromethyl-1H-quinazoline-2,4-dione
CID 117921799
US10005739, Example 488
CID 118042746
3-[[8-Bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile
CID 118042930
US10005739, Example 357
CID 122504952
US10005739, Example 354
CID 122505153
3-[(5-Chloro-2-ethylsulfonylphenyl)methyl]-8-[(4-methylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505172
3-[(2-Ethylsulfanyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042869
US10005739, Example 335
CID 118042882
3-[(2-Ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042886

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122504920) is 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(F)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is YWJSUYQCRAQMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O3S/c1-2-28(26,27)16-6-4-13(19)7-11(16)9-24-10-23-15-5-3-12(18(20,21)22)8-14(15)17(24)25/h3-8,10H,2,9H2,1H3.
What are the key properties of 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 414.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylsulfonyl-5-fluorophenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122504920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).