N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide

C20H21F3N4O3S — CID 149401402

IUPACN,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide
SMILESCc1ccccc1-n1c(=O)nc(NCCS(=O)(=O)N(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H21F3N4O3S/c1-13-6-4-5-7-16(13)27-17-12-14(20(21,22)23)8-9-15(17)18(25-19(27)28)24-10-11-31(29,30)26(2)3/h4-9,12H,10-11H2,1-3H3,(H,24,25,28)
InChIKeyYPLSTXSAALCKRA-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.02
Rot. Bonds6

About N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide

N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide (PubChem CID 149401402) has the molecular formula C20H21F3N4O3S and a molecular weight of 454.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide
PubChem CID149401402
Molecular FormulaC20H21F3N4O3S
Molecular Weight454.47 g/mol
Exact Mass454.13
IUPAC NameN,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide
SMILESCc1ccccc1-n1c(=O)nc(NCCS(=O)(=O)N(C)C)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H21F3N4O3S/c1-13-6-4-5-7-16(13)27-17-12-14(20(21,22)23)8-9-15(17)18(25-19(27)28)24-10-11-31(29,30)26(2)3/h4-9,12H,10-11H2,1-3H3,(H,24,25,28)
InChIKeyYPLSTXSAALCKRA-UHFFFAOYSA-N
XLogP3.02
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide?
The IUPAC name of N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide (CID 149401402) is N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide?
The canonical SMILES for N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide is Cc1ccccc1-n1c(=O)nc(NCCS(=O)(=O)N(C)C)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide?
The InChIKey is YPLSTXSAALCKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3S/c1-13-6-4-5-7-16(13)27-17-12-14(20(21,22)23)8-9-15(17)18(25-19(27)28)24-10-11-31(29,30)26(2)3/h4-9,12H,10-11H2,1-3H3,(H,24,25,28).
What are the key properties of N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide?
N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide has a molecular weight of 454.47 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[1-(2-methylphenyl)-2-oxo-7-(trifluoromethyl)quinazolin-4-yl]amino]ethanesulfonamide is sourced from PubChem (CID 149401402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).