2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile

C19H13ClF3N3O3S — CID 148666748

IUPAC2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile
SMILESCCS(=O)(=O)c1cc(Cl)c(C#N)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C19H13ClF3N3O3S/c1-2-30(28,29)17-7-15(20)11(8-24)5-12(17)9-26-10-25-16-4-3-13(19(21,22)23)6-14(16)18(26)27/h3-7,10H,2,9H2,1H3
InChIKeyNOWQAWPOLYMELM-UHFFFAOYSA-N
MW455.85 g/mol
LogP3.78
Rot. Bonds4

About 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile

2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile (PubChem CID 148666748) has the molecular formula C19H13ClF3N3O3S and a molecular weight of 455.85 g/mol. Its IUPAC name is 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile
PubChem CID148666748
Molecular FormulaC19H13ClF3N3O3S
Molecular Weight455.85 g/mol
Exact Mass455.03
IUPAC Name2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile
SMILESCCS(=O)(=O)c1cc(Cl)c(C#N)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C19H13ClF3N3O3S/c1-2-30(28,29)17-7-15(20)11(8-24)5-12(17)9-26-10-25-16-4-3-13(19(21,22)23)6-14(16)18(26)27/h3-7,10H,2,9H2,1H3
InChIKeyNOWQAWPOLYMELM-UHFFFAOYSA-N
XLogP3.78
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.85
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-chloro-5-ethylsulfonyl-4-pyridinyl)amino]-6-(trifluoromethyl)quinazolin-4-one
CID 122505218
8-bromo-3-[(5-bromo-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 148537473
3-[[8-chloro-4-oxo-7-(piperazin-1-ylmethyl)-6-(trifluoromethyl)quinazolin-3-yl]methyl]-4-ethylsulfonylbenzonitrile
CID 122504869
6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole
CID 67924956
8-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042778
3-(azetidin-3-ylmethyl)-6-(trifluoromethyl)quinazolin-4-one
CID 117263950
2-[(6-nitro-4-oxoquinazolin-3-yl)methyl]benzonitrile
CID 7568963
3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[[4-(oxan-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042883
8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-7-[(4-propan-2-ylpiperazin-1-yl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 122505159
4-[[8-chloro-3-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-oxo-6-(trifluoromethyl)quinazolin-7-yl]methyl]piperazine-1-carboxylic acid
CID 122505068
8-chloro-3-[(5-chloro-2-ethylsulfanylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
CID 118042973
2-[4-[(6-chloro-4-oxoquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 24622682

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile?
The IUPAC name of 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile (CID 148666748) is 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile is CCS(=O)(=O)c1cc(Cl)c(C#N)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile?
The InChIKey is NOWQAWPOLYMELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O3S/c1-2-30(28,29)17-7-15(20)11(8-24)5-12(17)9-26-10-25-16-4-3-13(19(21,22)23)6-14(16)18(26)27/h3-7,10H,2,9H2,1H3.
What are the key properties of 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile?
2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile has a molecular weight of 455.85 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethylsulfonyl-5-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 148666748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).