7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine

C13H11FN4O2S — CID 70236825

IUPAC7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
SMILESCN(C1=NS(=O)(=O)c2cc(F)ccc2N1)c1cccnc1
InChIInChI=1S/C13H11FN4O2S/c1-18(10-3-2-6-15-8-10)13-16-11-5-4-9(14)7-12(11)21(19,20)17-13/h2-8H,1H3,(H,16,17)
InChIKeyVAJXEVXGELMSLY-UHFFFAOYSA-N
MW306.32 g/mol
LogP1.83
Rot. Bonds1

About 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine

7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine (PubChem CID 70236825) has the molecular formula C13H11FN4O2S and a molecular weight of 306.32 g/mol. Its IUPAC name is 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine.

Molecular Properties

Compound Name7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
PubChem CID70236825
Molecular FormulaC13H11FN4O2S
Molecular Weight306.32 g/mol
Exact Mass306.06
IUPAC Name7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine
SMILESCN(C1=NS(=O)(=O)c2cc(F)ccc2N1)c1cccnc1
InChIInChI=1S/C13H11FN4O2S/c1-18(10-3-2-6-15-8-10)13-16-11-5-4-9(14)7-12(11)21(19,20)17-13/h2-8H,1H3,(H,16,17)
InChIKeyVAJXEVXGELMSLY-UHFFFAOYSA-N
XLogP1.83
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
The IUPAC name of 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine (CID 70236825) is 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine.
What is the SMILES notation for 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
The canonical SMILES for 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine is CN(C1=NS(=O)(=O)c2cc(F)ccc2N1)c1cccnc1.
What is the InChIKey of 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
The InChIKey is VAJXEVXGELMSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O2S/c1-18(10-3-2-6-15-8-10)13-16-11-5-4-9(14)7-12(11)21(19,20)17-13/h2-8H,1H3,(H,16,17).
What are the key properties of 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine?
7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine has a molecular weight of 306.32 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-methyl-1,1-dioxo-N-pyridin-3-yl-4H-1λ6,2,4-benzothiadiazin-3-amine is sourced from PubChem (CID 70236825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).