3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine

C12H14FN3O2S — CID 174337621

IUPAC3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
SMILESNN1C(C2CCCC2)=NS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H14FN3O2S/c13-9-5-6-11-10(7-9)16(14)12(15-19(11,17)18)8-3-1-2-4-8/h5-8H,1-4,14H2
InChIKeyPECLRTGGAZGSKQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.80
Rot. Bonds1

About 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine

3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine (PubChem CID 174337621) has the molecular formula C12H14FN3O2S and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine.

Molecular Properties

Compound Name3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
PubChem CID174337621
Molecular FormulaC12H14FN3O2S
Molecular Weight283.33 g/mol
Exact Mass283.08
IUPAC Name3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine
SMILESNN1C(C2CCCC2)=NS(=O)(=O)c2ccc(F)cc21
InChIInChI=1S/C12H14FN3O2S/c13-9-5-6-11-10(7-9)16(14)12(15-19(11,17)18)8-3-1-2-4-8/h5-8H,1-4,14H2
InChIKeyPECLRTGGAZGSKQ-UHFFFAOYSA-N
XLogP1.80
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The IUPAC name of 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine (CID 174337621) is 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine.
What is the SMILES notation for 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The canonical SMILES for 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine is NN1C(C2CCCC2)=NS(=O)(=O)c2ccc(F)cc21.
What is the InChIKey of 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
The InChIKey is PECLRTGGAZGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c13-9-5-6-11-10(7-9)16(14)12(15-19(11,17)18)8-3-1-2-4-8/h5-8H,1-4,14H2.
What are the key properties of 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine?
3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine has a molecular weight of 283.33 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-6-fluoro-1,1-dioxo-1λ6,2,4-benzothiadiazin-4-amine is sourced from PubChem (CID 174337621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).