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

C18H13ClF3N3O4S — CID 118042726

IUPAC3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESO=c1c2cc(OC(F)(F)F)ccc2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C18H13ClF3N3O4S/c19-10-1-6-16(30(27,28)12-3-4-12)15(7-10)24-25-9-23-14-5-2-11(29-18(20,21)22)8-13(14)17(25)26/h1-2,5-9,12,24H,3-4H2
InChIKeySXIWFIWGGWDSRN-UHFFFAOYSA-N
MW459.83 g/mol
LogP3.76
Rot. Bonds5

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

3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 118042726) has the molecular formula C18H13ClF3N3O4S and a molecular weight of 459.83 g/mol. Its IUPAC name is 3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID118042726
Molecular FormulaC18H13ClF3N3O4S
Molecular Weight459.83 g/mol
Exact Mass459.03
IUPAC Name3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESO=c1c2cc(OC(F)(F)F)ccc2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C18H13ClF3N3O4S/c19-10-1-6-16(30(27,28)12-3-4-12)15(7-10)24-25-9-23-14-5-2-11(29-18(20,21)22)8-13(14)17(25)26/h1-2,5-9,12,24H,3-4H2
InChIKeySXIWFIWGGWDSRN-UHFFFAOYSA-N
XLogP3.76
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.83
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (CID 118042726) is 3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is O=c1c2cc(OC(F)(F)F)ccc2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CC1.
What is the InChIKey of 3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is SXIWFIWGGWDSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O4S/c19-10-1-6-16(30(27,28)12-3-4-12)15(7-10)24-25-9-23-14-5-2-11(29-18(20,21)22)8-13(14)17(25)26/h1-2,5-9,12,24H,3-4H2.
What are the key properties of 3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 459.83 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-cyclopropylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 118042726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).