N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C14H10F3N5O4S — CID 11965781

IUPACN-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnnc3)cc2c1=O
InChIInChI=1S/C14H10F3N5O4S/c1-27(25,26)21-22-12(23)9-4-8(7-2-3-18-19-6-7)10(14(15,16)17)5-11(9)20-13(22)24/h2-6,21H,1H3,(H,20,24)
InChIKeyZUYLJILVKODTTF-UHFFFAOYSA-N
MW401.33 g/mol
LogP0.67
Rot. Bonds3

About N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11965781) has the molecular formula C14H10F3N5O4S and a molecular weight of 401.33 g/mol. Its IUPAC name is N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11965781
Molecular FormulaC14H10F3N5O4S
Molecular Weight401.33 g/mol
Exact Mass401.04
IUPAC NameN-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnnc3)cc2c1=O
InChIInChI=1S/C14H10F3N5O4S/c1-27(25,26)21-22-12(23)9-4-8(7-2-3-18-19-6-7)10(14(15,16)17)5-11(9)20-13(22)24/h2-6,21H,1H3,(H,20,24)
InChIKeyZUYLJILVKODTTF-UHFFFAOYSA-N
XLogP0.67
TPSA126.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11965781) is N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccnnc3)cc2c1=O.
What is the InChIKey of N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is ZUYLJILVKODTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O4S/c1-27(25,26)21-22-12(23)9-4-8(7-2-3-18-19-6-7)10(14(15,16)17)5-11(9)20-13(22)24/h2-6,21H,1H3,(H,20,24).
What are the key properties of N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 401.33 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dioxo-6-pyridazin-4-yl-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11965781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).