2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide

C18H17F3N4O2S — CID 154933633

IUPAC2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide
SMILESCc1ccccc1-n1c(=O)nc(NCCS(N)=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H17F3N4O2S/c1-11-4-2-3-5-14(11)25-15-10-12(18(19,20)21)6-7-13(15)16(24-17(25)26)23-8-9-28(22)27/h2-7,10H,8-9,22H2,1H3,(H,23,24,26)
InChIKeyCOMGPAAETRYATP-UHFFFAOYSA-N
MW410.42 g/mol
LogP2.75
Rot. Bonds5

About 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide

2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide (PubChem CID 154933633) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide.

Molecular Properties

Compound Name2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide
PubChem CID154933633
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide
SMILESCc1ccccc1-n1c(=O)nc(NCCS(N)=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C18H17F3N4O2S/c1-11-4-2-3-5-14(11)25-15-10-12(18(19,20)21)6-7-13(15)16(24-17(25)26)23-8-9-28(22)27/h2-7,10H,8-9,22H2,1H3,(H,23,24,26)
InChIKeyCOMGPAAETRYATP-UHFFFAOYSA-N
XLogP2.75
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide?
The IUPAC name of 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide (CID 154933633) is 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide.
What is the SMILES notation for 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide?
The canonical SMILES for 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide is Cc1ccccc1-n1c(=O)nc(NCCS(N)=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide?
The InChIKey is COMGPAAETRYATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-11-4-2-3-5-14(11)25-15-10-12(18(19,20)21)6-7-13(15)16(24-17(25)26)23-8-9-28(22)27/h2-7,10H,8-9,22H2,1H3,(H,23,24,26).
What are the key properties of 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide?
2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide has a molecular weight of 410.42 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfinamide is sourced from PubChem (CID 154933633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).