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

C17H20FN3O2S — CID 46832498

IUPAC4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine
SMILESCNC(C)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C17H20FN3O2S/c1-13(19-2)11-12-20-16-9-5-6-10-17(16)21(24(20,22)23)15-8-4-3-7-14(15)18/h3-10,13,19H,11-12H2,1-2H3
InChIKeyAVTQGGVDIQOXSO-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.03
Rot. Bonds5

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

4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine (PubChem CID 46832498) 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-2-amine.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine
PubChem CID46832498
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-2-amine
SMILESCNC(C)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C17H20FN3O2S/c1-13(19-2)11-12-20-16-9-5-6-10-17(16)21(24(20,22)23)15-8-4-3-7-14(15)18/h3-10,13,19H,11-12H2,1-2H3
InChIKeyAVTQGGVDIQOXSO-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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Related Compounds

(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol
CID 59778715
(2S)-4-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831395
(2R)-4-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46834260
3-[4-fluoro-1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251786
3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
CID 59757041
(2S)-4-[3-(4-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)butan-2-ol
CID 46831086
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251390
3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride
CID 68709455
1-tert-butyl-N-[3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine
CID 91458878
1-[2-[[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]methyl]phenyl]-N-methylmethanamine
CID 24937510
3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 59757026
3-[3-(2,4-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 59757033

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine?
The IUPAC name of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine (CID 46832498) is 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine?
The canonical SMILES for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine is CNC(C)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine?
The InChIKey is AVTQGGVDIQOXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-13(19-2)11-12-20-16-9-5-6-10-17(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 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine?
4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-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 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine is sourced from PubChem (CID 46832498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).