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

C18H14BrF3N2O4S — CID 118043065

IUPAC3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Br)cc1Cn1cnc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14BrF3N2O4S/c1-2-29(26,27)16-6-3-12(19)7-11(16)9-24-10-23-15-5-4-13(28-18(20,21)22)8-14(15)17(24)25/h3-8,10H,2,9H2,1H3
InChIKeyHPVPNIKRSVXGFG-UHFFFAOYSA-N
MW491.29 g/mol
LogP3.90
Rot. Bonds5

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

3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 118043065) has the molecular formula C18H14BrF3N2O4S and a molecular weight of 491.29 g/mol. Its IUPAC name is 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID118043065
Molecular FormulaC18H14BrF3N2O4S
Molecular Weight491.29 g/mol
Exact Mass489.98
IUPAC Name3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Br)cc1Cn1cnc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14BrF3N2O4S/c1-2-29(26,27)16-6-3-12(19)7-11(16)9-24-10-23-15-5-4-13(28-18(20,21)22)8-14(15)17(24)25/h3-8,10H,2,9H2,1H3
InChIKeyHPVPNIKRSVXGFG-UHFFFAOYSA-N
XLogP3.90
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one (CID 118043065) is 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one is CCS(=O)(=O)c1ccc(Br)cc1Cn1cnc2ccc(OC(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is HPVPNIKRSVXGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N2O4S/c1-2-29(26,27)16-6-3-12(19)7-11(16)9-24-10-23-15-5-4-13(28-18(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-(trifluoromethoxy)quinazolin-4-one?
3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 491.29 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 118043065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).