4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine

C13H19N3O2S — CID 107342599

IUPAC4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19N3O2S/c1-13(2,9-14)7-8-16-10-15-19(17,18)12-6-4-3-5-11(12)16/h3-6,10H,7-9,14H2,1-2H3
InChIKeyMFYBHGCMKORGLC-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.60
Rot. Bonds4

About 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine

4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine (PubChem CID 107342599) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine
PubChem CID107342599
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine
SMILESCC(C)(CN)CCN1C=NS(=O)(=O)c2ccccc21
InChIInChI=1S/C13H19N3O2S/c1-13(2,9-14)7-8-16-10-15-19(17,18)12-6-4-3-5-11(12)16/h3-6,10H,7-9,14H2,1-2H3
InChIKeyMFYBHGCMKORGLC-UHFFFAOYSA-N
XLogP1.60
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine (CID 107342599) is 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine is CC(C)(CN)CCN1C=NS(=O)(=O)c2ccccc21.
What is the InChIKey of 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine?
The InChIKey is MFYBHGCMKORGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(2,9-14)7-8-16-10-15-19(17,18)12-6-4-3-5-11(12)16/h3-6,10H,7-9,14H2,1-2H3.
What are the key properties of 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine?
4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine has a molecular weight of 281.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1λ6,2,4-benzothiadiazin-4-yl)-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 107342599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).