3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C18H14BrF3N2O3S — CID 118042882

IUPAC3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Br)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14BrF3N2O3S/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
InChIKeyUVFUSRVWGNYQIS-UHFFFAOYSA-N
MW475.29 g/mol
LogP4.02
Rot. Bonds4

About 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042882) has the molecular formula C18H14BrF3N2O3S and a molecular weight of 475.29 g/mol. Its IUPAC name is 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042882
Molecular FormulaC18H14BrF3N2O3S
Molecular Weight475.29 g/mol
Exact Mass473.99
IUPAC Name3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Br)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14BrF3N2O3S/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
InChIKeyUVFUSRVWGNYQIS-UHFFFAOYSA-N
XLogP4.02
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.29
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 118042882) is 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Br)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is UVFUSRVWGNYQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O3S/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-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 475.29 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).