8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one

C18H12Cl2F3N3O3S — CID 118042817

IUPAC8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C18H12Cl2F3N3O3S/c19-10-1-4-15(30(28,29)11-2-3-11)14(7-10)25-26-8-24-16-12(17(26)27)5-9(6-13(16)20)18(21,22)23/h1,4-8,11,25H,2-3H2
InChIKeyVZOYZUCYXHHJLI-UHFFFAOYSA-N
MW478.28 g/mol
LogP4.53
Rot. Bonds4

About 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one

8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042817) has the molecular formula C18H12Cl2F3N3O3S and a molecular weight of 478.28 g/mol. Its IUPAC name is 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042817
Molecular FormulaC18H12Cl2F3N3O3S
Molecular Weight478.28 g/mol
Exact Mass476.99
IUPAC Name8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C18H12Cl2F3N3O3S/c19-10-1-4-15(30(28,29)11-2-3-11)14(7-10)25-26-8-24-16-12(17(26)27)5-9(6-13(16)20)18(21,22)23/h1,4-8,11,25H,2-3H2
InChIKeyVZOYZUCYXHHJLI-UHFFFAOYSA-N
XLogP4.53
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 118042817) is 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is O=c1c2cc(C(F)(F)F)cc(Cl)c2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CC1.
What is the InChIKey of 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is VZOYZUCYXHHJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O3S/c19-10-1-4-15(30(28,29)11-2-3-11)14(7-10)25-26-8-24-16-12(17(26)27)5-9(6-13(16)20)18(21,22)23/h1,4-8,11,25H,2-3H2.
What are the key properties of 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 478.28 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).