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

C18H12BrClF3N3O3S — CID 118042971

IUPAC8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Br)c2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C18H12BrClF3N3O3S/c19-13-6-9(18(21,22)23)5-12-16(13)24-8-26(17(12)27)25-14-7-10(20)1-4-15(14)30(28,29)11-2-3-11/h1,4-8,11,25H,2-3H2
InChIKeyPXYLRTHQROOWKM-UHFFFAOYSA-N
MW522.73 g/mol
LogP4.64
Rot. Bonds4

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

8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042971) has the molecular formula C18H12BrClF3N3O3S and a molecular weight of 522.73 g/mol. Its IUPAC name is 8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042971
Molecular FormulaC18H12BrClF3N3O3S
Molecular Weight522.73 g/mol
Exact Mass520.94
IUPAC Name8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESO=c1c2cc(C(F)(F)F)cc(Br)c2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C18H12BrClF3N3O3S/c19-13-6-9(18(21,22)23)5-12-16(13)24-8-26(17(12)27)25-14-7-10(20)1-4-15(14)30(28,29)11-2-3-11/h1,4-8,11,25H,2-3H2
InChIKeyPXYLRTHQROOWKM-UHFFFAOYSA-N
XLogP4.64
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 118042971) is 8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is O=c1c2cc(C(F)(F)F)cc(Br)c2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CC1.
What is the InChIKey of 8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is PXYLRTHQROOWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClF3N3O3S/c19-13-6-9(18(21,22)23)5-12-16(13)24-8-26(17(12)27)25-14-7-10(20)1-4-15(14)30(28,29)11-2-3-11/h1,4-8,11,25H,2-3H2.
What are the key properties of 8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 522.73 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).