5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol

C14H21N3O4S — CID 67414008

About 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol

5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol (PubChem CID 67414008) has the molecular formula C14H21N3O4S and a molecular weight of 327.41 g/mol. Its IUPAC name is 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol.

Molecular Properties

• Compound Name: 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol
• PubChem CID: 67414008
• Molecular Formula: C14H21N3O4S
• Molecular Weight: 327.41 g/mol
• Exact Mass: 327.13
• IUPAC Name: 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol
• SMILES: CCC(CO)CCCOc1cccc2c1C(N)=NS(=O)(=O)N2
• InChI: InChI=1S/C14H21N3O4S/c1-2-10(9-18)5-4-8-21-12-7-3-6-11-13(12)14(15)17-22(19,20)16-11/h3,6-7,10,16,18H,2,4-5,8-9H2,1H3,(H2,15,17)
• InChIKey: KDIQHFGSEPPUKC-UHFFFAOYSA-N
• XLogP: 1.24
• TPSA: 114.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.41
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol?

The IUPAC name of 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol (CID 67414008) is 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol.

What is the SMILES notation for 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol?

The canonical SMILES for 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol is CCC(CO)CCCOc1cccc2c1C(N)=NS(=O)(=O)N2.

What is the InChIKey of 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol?

The InChIKey is KDIQHFGSEPPUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4S/c1-2-10(9-18)5-4-8-21-12-7-3-6-11-13(12)14(15)17-22(19,20)16-11/h3,6-7,10,16,18H,2,4-5,8-9H2,1H3,(H2,15,17).

What are the key properties of 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol?

5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol has a molecular weight of 327.41 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxy]-2-ethylpentan-1-ol is sourced from PubChem (CID 67414008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).