4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide

C20H17F3N4O3S — CID 135503956

IUPAC4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O3S/c1-3-8-27(11-13-4-6-17-15(9-13)19(28)26-12(2)25-17)14-5-7-18(31(24,29)30)16(10-14)20(21,22)23/h1,4-7,9-10H,8,11H2,2H3,(H2,24,29,30)(H,25,26,28)
InChIKeyULYXVHDLYFHIFS-UHFFFAOYSA-N
MW450.44 g/mol
LogP2.54
Rot. Bonds5

About 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide

4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 135503956) has the molecular formula C20H17F3N4O3S and a molecular weight of 450.44 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID135503956
Molecular FormulaC20H17F3N4O3S
Molecular Weight450.44 g/mol
Exact Mass450.10
IUPAC Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H17F3N4O3S/c1-3-8-27(11-13-4-6-17-15(9-13)19(28)26-12(2)25-17)14-5-7-18(31(24,29)30)16(10-14)20(21,22)23/h1,4-7,9-10H,8,11H2,2H3,(H2,24,29,30)(H,25,26,28)
InChIKeyULYXVHDLYFHIFS-UHFFFAOYSA-N
XLogP2.54
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide (CID 135503956) is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ULYXVHDLYFHIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3S/c1-3-8-27(11-13-4-6-17-15(9-13)19(28)26-12(2)25-17)14-5-7-18(31(24,29)30)16(10-14)20(21,22)23/h1,4-7,9-10H,8,11H2,2H3,(H2,24,29,30)(H,25,26,28).
What are the key properties of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide?
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 450.44 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 135503956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).