3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one

C16H12ClF3N4O3S — CID 122505218

IUPAC3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1cnc(Cl)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C16H12ClF3N4O3S/c1-2-28(26,27)13-7-21-14(17)6-12(13)23-24-8-22-11-4-3-9(16(18,19)20)5-10(11)15(24)25/h3-8H,2H2,1H3,(H,21,23)
InChIKeyCYGNMAPXNCZSSC-UHFFFAOYSA-N
MW432.81 g/mol
LogP3.13
Rot. Bonds4

About 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one

3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122505218) has the molecular formula C16H12ClF3N4O3S and a molecular weight of 432.81 g/mol. Its IUPAC name is 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122505218
Molecular FormulaC16H12ClF3N4O3S
Molecular Weight432.81 g/mol
Exact Mass432.03
IUPAC Name3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1cnc(Cl)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C16H12ClF3N4O3S/c1-2-28(26,27)13-7-21-14(17)6-12(13)23-24-8-22-11-4-3-9(16(18,19)20)5-10(11)15(24)25/h3-8H,2H2,1H3,(H,21,23)
InChIKeyCYGNMAPXNCZSSC-UHFFFAOYSA-N
XLogP3.13
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.81
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-2-ethylsulfonylanilino)-6-propylquinazolin-4-one
CID 122504880
2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile
CID 148666748
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]quinazolin-4-one
CID 122505082
8-bromo-3-[2-ethylsulfinyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
CID 144834133
3-(5-chloro-2-ethylsulfanylanilino)-8-iodo-6-(trifluoromethyl)quinazolin-4-one
CID 118043030
2-[3-ethylsulfonyl-5-(methoxymethoxy)-2-pyridinyl]-7-(trifluoromethyl)phthalazin-1-one
CID 156641568
6-bromo-3-(5-chloro-2-ethylsulfonylanilino)-7-[[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]methyl]quinazolin-4-one
CID 122519003
6-amino-3-(5-chloro-2-ethylsulfinylanilino)quinazolin-4-one
CID 144834145
6-tert-butyl-3-methylquinazolin-4-one
CID 59391740
3-(azetidin-3-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
CID 117263950
2-ethylsulfonyl-1-fluoro-4-(trifluoromethyl)benzene
CID 157365281
4-ethyl-6-(trifluoromethyl)quinoline
CID 123745234

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one (CID 122505218) is 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1cnc(Cl)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is CYGNMAPXNCZSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4O3S/c1-2-28(26,27)13-7-21-14(17)6-12(13)23-24-8-22-11-4-3-9(16(18,19)20)5-10(11)15(24)25/h3-8H,2H2,1H3,(H,21,23).
What are the key properties of 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one?
3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 432.81 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122505218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).