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

C13H16FN3O5S — CID 150605400

IUPACN-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCOC(C)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1CF
InChIInChI=1S/C13H16FN3O5S/c1-7(22-2)9-5-10-11(4-8(9)6-14)15-13(19)17(12(10)18)16-23(3,20)21/h4-5,7,16H,6H2,1-3H3,(H,15,19)
InChIKeyISTNDBXXZIIZJB-UHFFFAOYSA-N
MW345.35 g/mol
LogP0.37
Rot. Bonds5

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

N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 150605400) has the molecular formula C13H16FN3O5S and a molecular weight of 345.35 g/mol. Its IUPAC name is N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID150605400
Molecular FormulaC13H16FN3O5S
Molecular Weight345.35 g/mol
Exact Mass345.08
IUPAC NameN-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide
SMILESCOC(C)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1CF
InChIInChI=1S/C13H16FN3O5S/c1-7(22-2)9-5-10-11(4-8(9)6-14)15-13(19)17(12(10)18)16-23(3,20)21/h4-5,7,16H,6H2,1-3H3,(H,15,19)
InChIKeyISTNDBXXZIIZJB-UHFFFAOYSA-N
XLogP0.37
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide (CID 150605400) is N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is COC(C)c1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1CF.
What is the InChIKey of N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is ISTNDBXXZIIZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O5S/c1-7(22-2)9-5-10-11(4-8(9)6-14)15-13(19)17(12(10)18)16-23(3,20)21/h4-5,7,16H,6H2,1-3H3,(H,15,19).
What are the key properties of N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide?
N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 345.35 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(fluoromethyl)-6-(1-methoxyethyl)-2,4-dioxo-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 150605400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).