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

C12H10F3N3O5S — CID 11965693

IUPACN-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC(=O)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C12H10F3N3O5S/c1-5(19)6-3-7-9(4-8(6)12(13,14)15)16-11(21)18(10(7)20)17-24(2,22)23/h3-4,17H,1-2H3,(H,16,21)
InChIKeyKWDHMVDQHZJANI-UHFFFAOYSA-N
MW365.29 g/mol
LogP0.41
Rot. Bonds3

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

N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 11965693) has the molecular formula C12H10F3N3O5S and a molecular weight of 365.29 g/mol. Its IUPAC name is N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID11965693
Molecular FormulaC12H10F3N3O5S
Molecular Weight365.29 g/mol
Exact Mass365.03
IUPAC NameN-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCC(=O)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C12H10F3N3O5S/c1-5(19)6-3-7-9(4-8(6)12(13,14)15)16-11(21)18(10(7)20)17-24(2,22)23/h3-4,17H,1-2H3,(H,16,21)
InChIKeyKWDHMVDQHZJANI-UHFFFAOYSA-N
XLogP0.41
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 11965693) is N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CC(=O)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is KWDHMVDQHZJANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O5S/c1-5(19)6-3-7-9(4-8(6)12(13,14)15)16-11(21)18(10(7)20)17-24(2,22)23/h3-4,17H,1-2H3,(H,16,21).
What are the key properties of N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 365.29 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetyl-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 11965693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).