3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine

C16H17F2N3O2S — CID 24937128

IUPAC3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2c(F)cccc2N(c2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C16H17F2N3O2S/c1-19-9-4-10-20-16-14(18)7-3-8-15(16)21(24(20,22)23)13-6-2-5-12(17)11-13/h2-3,5-8,11,19H,4,9-10H2,1H3
InChIKeyUXWSRERNECGQDA-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.78
Rot. Bonds5

About 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine

3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine (PubChem CID 24937128) has the molecular formula C16H17F2N3O2S and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine
PubChem CID24937128
Molecular FormulaC16H17F2N3O2S
Molecular Weight353.39 g/mol
Exact Mass353.10
IUPAC Name3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2c(F)cccc2N(c2cccc(F)c2)S1(=O)=O
InChIInChI=1S/C16H17F2N3O2S/c1-19-9-4-10-20-16-14(18)7-3-8-15(16)21(24(20,22)23)13-6-2-5-12(17)11-13/h2-3,5-8,11,19H,4,9-10H2,1H3
InChIKeyUXWSRERNECGQDA-UHFFFAOYSA-N
XLogP2.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine (CID 24937128) is 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine is CNCCCN1c2c(F)cccc2N(c2cccc(F)c2)S1(=O)=O.
What is the InChIKey of 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine?
The InChIKey is UXWSRERNECGQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2S/c1-19-9-4-10-20-16-14(18)7-3-8-15(16)21(24(20,22)23)13-6-2-5-12(17)11-13/h2-3,5-8,11,19H,4,9-10H2,1H3.
What are the key properties of 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine?
3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine has a molecular weight of 353.39 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-1-(3-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 24937128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).