2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine

C13H12N4O2S — CID 107342821

IUPAC2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine
SMILESNc1ccnc(CN2C=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C13H12N4O2S/c14-10-5-6-15-11(7-10)8-17-9-16-20(18,19)13-4-2-1-3-12(13)17/h1-7,9H,8H2,(H2,14,15)
InChIKeyNVOQMTWJXKIRAH-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.40
Rot. Bonds2

About 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine

2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine (PubChem CID 107342821) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound Name2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine
PubChem CID107342821
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine
SMILESNc1ccnc(CN2C=NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C13H12N4O2S/c14-10-5-6-15-11(7-10)8-17-9-16-20(18,19)13-4-2-1-3-12(13)17/h1-7,9H,8H2,(H2,14,15)
InChIKeyNVOQMTWJXKIRAH-UHFFFAOYSA-N
XLogP1.40
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine?
The IUPAC name of 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine (CID 107342821) is 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine.
What is the SMILES notation for 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine?
The canonical SMILES for 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine is Nc1ccnc(CN2C=NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine?
The InChIKey is NVOQMTWJXKIRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c14-10-5-6-15-11(7-10)8-17-9-16-20(18,19)13-4-2-1-3-12(13)17/h1-7,9H,8H2,(H2,14,15).
What are the key properties of 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine?
2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine has a molecular weight of 288.33 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 107342821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).