7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one

C17H13BrClF2N3O3S — CID 118042582

IUPAC7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(Br)c(C(F)F)cc2c1=O
InChIInChI=1S/C17H13BrClF2N3O3S/c1-2-28(26,27)15-4-3-9(19)5-14(15)23-24-8-22-13-7-12(18)10(16(20)21)6-11(13)17(24)25/h3-8,16,23H,2H2,1H3
InChIKeyYYEWXVYUZZBLRV-UHFFFAOYSA-N
MW492.73 g/mol
LogP4.42
Rot. Bonds5

About 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one

7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one (PubChem CID 118042582) has the molecular formula C17H13BrClF2N3O3S and a molecular weight of 492.73 g/mol. Its IUPAC name is 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one
PubChem CID118042582
Molecular FormulaC17H13BrClF2N3O3S
Molecular Weight492.73 g/mol
Exact Mass490.95
IUPAC Name7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(Br)c(C(F)F)cc2c1=O
InChIInChI=1S/C17H13BrClF2N3O3S/c1-2-28(26,27)15-4-3-9(19)5-14(15)23-24-8-22-13-7-12(18)10(16(20)21)6-11(13)17(24)25/h3-8,16,23H,2H2,1H3
InChIKeyYYEWXVYUZZBLRV-UHFFFAOYSA-N
XLogP4.42
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one?
The IUPAC name of 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one (CID 118042582) is 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one.
What is the SMILES notation for 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one?
The canonical SMILES for 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(Br)c(C(F)F)cc2c1=O.
What is the InChIKey of 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one?
The InChIKey is YYEWXVYUZZBLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClF2N3O3S/c1-2-28(26,27)15-4-3-9(19)5-14(15)23-24-8-22-13-7-12(18)10(16(20)21)6-11(13)17(24)25/h3-8,16,23H,2H2,1H3.
What are the key properties of 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one?
7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one has a molecular weight of 492.73 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).