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

C20H17ClF3N3O4S — CID 122505071

IUPAC3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESO=c1c2cc(OC(F)(F)F)ccc2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C20H17ClF3N3O4S/c21-12-5-8-18(32(29,30)14-3-1-2-4-14)17(9-12)26-27-11-25-16-7-6-13(31-20(22,23)24)10-15(16)19(27)28/h5-11,14,26H,1-4H2
InChIKeyMNKYWRLXELGLEI-UHFFFAOYSA-N
MW487.89 g/mol
LogP4.54
Rot. Bonds5

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

3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 122505071) has the molecular formula C20H17ClF3N3O4S and a molecular weight of 487.89 g/mol. Its IUPAC name is 3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID122505071
Molecular FormulaC20H17ClF3N3O4S
Molecular Weight487.89 g/mol
Exact Mass487.06
IUPAC Name3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESO=c1c2cc(OC(F)(F)F)ccc2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C20H17ClF3N3O4S/c21-12-5-8-18(32(29,30)14-3-1-2-4-14)17(9-12)26-27-11-25-16-7-6-13(31-20(22,23)24)10-15(16)19(27)28/h5-11,14,26H,1-4H2
InChIKeyMNKYWRLXELGLEI-UHFFFAOYSA-N
XLogP4.54
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.54
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-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (CID 122505071) is 3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is O=c1c2cc(OC(F)(F)F)ccc2ncn1Nc1cc(Cl)ccc1S(=O)(=O)C1CCCC1.
What is the InChIKey of 3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is MNKYWRLXELGLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4S/c21-12-5-8-18(32(29,30)14-3-1-2-4-14)17(9-12)26-27-11-25-16-7-6-13(31-20(22,23)24)10-15(16)19(27)28/h5-11,14,26H,1-4H2.
What are the key properties of 3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
3-(5-chloro-2-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 487.89 g/mol, XLogP of 4.54, 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-cyclopentylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 122505071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).