2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine

C11H15N3O2S — CID 55070840

IUPAC2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine
SMILESCCNCCN1C=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C11H15N3O2S/c1-2-12-7-8-14-9-13-10-5-3-4-6-11(10)17(14,15)16/h3-6,9,12H,2,7-8H2,1H3
InChIKeyOCVHGPGRNLWMJE-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.96
Rot. Bonds4

About 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine

2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine (PubChem CID 55070840) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine.

Molecular Properties

Compound Name2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine
PubChem CID55070840
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine
SMILESCCNCCN1C=Nc2ccccc2S1(=O)=O
InChIInChI=1S/C11H15N3O2S/c1-2-12-7-8-14-9-13-10-5-3-4-6-11(10)17(14,15)16/h3-6,9,12H,2,7-8H2,1H3
InChIKeyOCVHGPGRNLWMJE-UHFFFAOYSA-N
XLogP0.96
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine?
The IUPAC name of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine (CID 55070840) is 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine.
What is the SMILES notation for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine?
The canonical SMILES for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine is CCNCCN1C=Nc2ccccc2S1(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine?
The InChIKey is OCVHGPGRNLWMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-2-12-7-8-14-9-13-10-5-3-4-6-11(10)17(14,15)16/h3-6,9,12H,2,7-8H2,1H3.
What are the key properties of 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine?
2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine has a molecular weight of 253.33 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1λ6,2,4-benzothiadiazin-2-yl)-N-ethylethanamine is sourced from PubChem (CID 55070840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).