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

C17H20FN3O2S — CID 24937633

IUPAC4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C17H20FN3O2S/c1-19-12-6-7-13-20-16-10-4-5-11-17(16)21(24(20,22)23)15-9-3-2-8-14(15)18/h2-5,8-11,19H,6-7,12-13H2,1H3
InChIKeyYFXILLLEWBTOSN-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.03
Rot. Bonds6

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

4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine (PubChem CID 24937633) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine
PubChem CID24937633
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C17H20FN3O2S/c1-19-12-6-7-13-20-16-10-4-5-11-17(16)21(24(20,22)23)15-9-3-2-8-14(15)18/h2-5,8-11,19H,6-7,12-13H2,1H3
InChIKeyYFXILLLEWBTOSN-UHFFFAOYSA-N
XLogP3.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.03
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 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine?
The IUPAC name of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine (CID 24937633) is 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine?
The canonical SMILES for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine is CNCCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine?
The InChIKey is YFXILLLEWBTOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-19-12-6-7-13-20-16-10-4-5-11-17(16)21(24(20,22)23)15-9-3-2-8-14(15)18/h2-5,8-11,19H,6-7,12-13H2,1H3.
What are the key properties of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine?
4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine has a molecular weight of 349.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 24937633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).