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

C19H15Cl2F3N2O3S — CID 122504952

IUPAC8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCC(C)S(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C19H15Cl2F3N2O3S/c1-10(2)30(28,29)16-4-3-13(20)5-11(16)8-26-9-25-17-14(18(26)27)6-12(7-15(17)21)19(22,23)24/h3-7,9-10H,8H2,1-2H3
InChIKeyKLBBNHDKOYEZSO-UHFFFAOYSA-N
MW479.31 g/mol
LogP4.95
Rot. Bonds4

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

8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122504952) has the molecular formula C19H15Cl2F3N2O3S and a molecular weight of 479.31 g/mol. Its IUPAC name is 8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122504952
Molecular FormulaC19H15Cl2F3N2O3S
Molecular Weight479.31 g/mol
Exact Mass478.01
IUPAC Name8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCC(C)S(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C19H15Cl2F3N2O3S/c1-10(2)30(28,29)16-4-3-13(20)5-11(16)8-26-9-25-17-14(18(26)27)6-12(7-15(17)21)19(22,23)24/h3-7,9-10H,8H2,1-2H3
InChIKeyKLBBNHDKOYEZSO-UHFFFAOYSA-N
XLogP4.95
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.31
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122504952) is 8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CC(C)S(=O)(=O)c1ccc(Cl)cc1Cn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is KLBBNHDKOYEZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O3S/c1-10(2)30(28,29)16-4-3-13(20)5-11(16)8-26-9-25-17-14(18(26)27)6-12(7-15(17)21)19(22,23)24/h3-7,9-10H,8H2,1-2H3.
What are the key properties of 8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-[(5-chloro-2-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 479.31 g/mol, XLogP of 4.95, 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-propan-2-ylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122504952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).