3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one

C22H23ClF3N5O3S — CID 122504865

IUPAC3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCNCC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C22H23ClF3N5O3S/c1-2-35(33,34)20-4-3-15(23)10-19(20)29-31-13-28-18-9-14(12-30-7-5-27-6-8-30)17(22(24,25)26)11-16(18)21(31)32/h3-4,9-11,13,27,29H,2,5-8,12H2,1H3
InChIKeyLJBJCWPSYAEMJD-UHFFFAOYSA-N
MW529.97 g/mol
LogP3.14
Rot. Bonds6

About 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one

3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122504865) has the molecular formula C22H23ClF3N5O3S and a molecular weight of 529.97 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122504865
Molecular FormulaC22H23ClF3N5O3S
Molecular Weight529.97 g/mol
Exact Mass529.12
IUPAC Name3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCNCC3)c(C(F)(F)F)cc2c1=O
InChIInChI=1S/C22H23ClF3N5O3S/c1-2-35(33,34)20-4-3-15(23)10-19(20)29-31-13-28-18-9-14(12-30-7-5-27-6-8-30)17(22(24,25)26)11-16(18)21(31)32/h3-4,9-11,13,27,29H,2,5-8,12H2,1H3
InChIKeyLJBJCWPSYAEMJD-UHFFFAOYSA-N
XLogP3.14
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.97
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one (CID 122504865) is 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2cc(CN3CCNCC3)c(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is LJBJCWPSYAEMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N5O3S/c1-2-35(33,34)20-4-3-15(23)10-19(20)29-31-13-28-18-9-14(12-30-7-5-27-6-8-30)17(22(24,25)26)11-16(18)21(31)32/h3-4,9-11,13,27,29H,2,5-8,12H2,1H3.
What are the key properties of 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one?
3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 529.97 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylsulfonylanilino)-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122504865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).