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

C17H20FN3O2S — CID 24937889

IUPAC3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine
SMILESCNCCC(C)N1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C17H20FN3O2S/c1-13(11-12-19-2)20-16-9-5-6-10-17(16)21(24(20,22)23)15-8-4-3-7-14(15)18/h3-10,13,19H,11-12H2,1-2H3
InChIKeyOIHGHECQZMOUEI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.03
Rot. Bonds5

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

3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine (PubChem CID 24937889) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine
PubChem CID24937889
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine
SMILESCNCCC(C)N1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C17H20FN3O2S/c1-13(11-12-19-2)20-16-9-5-6-10-17(16)21(24(20,22)23)15-8-4-3-7-14(15)18/h3-10,13,19H,11-12H2,1-2H3
InChIKeyOIHGHECQZMOUEI-UHFFFAOYSA-N
XLogP3.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine (CID 24937889) is 3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine is CNCCC(C)N1c2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine?
The InChIKey is OIHGHECQZMOUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-13(11-12-19-2)20-16-9-5-6-10-17(16)21(24(20,22)23)15-8-4-3-7-14(15)18/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of 3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine?
3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine has a molecular weight of 349.43 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 24937889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).