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

C18H13Cl2F3N2O3S — CID 122505153

IUPAC8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H13Cl2F3N2O3S/c1-2-29(27,28)15-4-3-12(19)5-10(15)8-25-9-24-16-13(17(25)26)6-11(7-14(16)20)18(21,22)23/h3-7,9H,2,8H2,1H3
InChIKeyFUPOXKYSWHJAGC-UHFFFAOYSA-N
MW465.28 g/mol
LogP4.56
Rot. Bonds4

About 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122505153) has the molecular formula C18H13Cl2F3N2O3S and a molecular weight of 465.28 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122505153
Molecular FormulaC18H13Cl2F3N2O3S
Molecular Weight465.28 g/mol
Exact Mass464.00
IUPAC Name8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H13Cl2F3N2O3S/c1-2-29(27,28)15-4-3-12(19)5-10(15)8-25-9-24-16-13(17(25)26)6-11(7-14(16)20)18(21,22)23/h3-7,9H,2,8H2,1H3
InChIKeyFUPOXKYSWHJAGC-UHFFFAOYSA-N
XLogP4.56
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.28
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122505153) is 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is FUPOXKYSWHJAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O3S/c1-2-29(27,28)15-4-3-12(19)5-10(15)8-25-9-24-16-13(17(25)26)6-11(7-14(16)20)18(21,22)23/h3-7,9H,2,8H2,1H3.
What are the key properties of 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 465.28 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122505153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).