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

C16H16F3N3O2S — CID 24937631

IUPAC2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCC(F)(F)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C16H16F3N3O2S/c1-20-10-16(18,19)11-21-14-8-4-5-9-15(14)22(25(21,23)24)13-7-3-2-6-12(13)17/h2-9,20H,10-11H2,1H3
InChIKeyQWFUAOOOLIDWBY-UHFFFAOYSA-N
MW371.38 g/mol
LogP2.88
Rot. Bonds5

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

2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (PubChem CID 24937631) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
PubChem CID24937631
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCC(F)(F)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C16H16F3N3O2S/c1-20-10-16(18,19)11-21-14-8-4-5-9-15(14)22(25(21,23)24)13-7-3-2-6-12(13)17/h2-9,20H,10-11H2,1H3
InChIKeyQWFUAOOOLIDWBY-UHFFFAOYSA-N
XLogP2.88
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (CID 24937631) is 2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is CNCC(F)(F)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The InChIKey is QWFUAOOOLIDWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c1-20-10-16(18,19)11-21-14-8-4-5-9-15(14)22(25(21,23)24)13-7-3-2-6-12(13)17/h2-9,20H,10-11H2,1H3.
What are the key properties of 2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine has a molecular weight of 371.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 24937631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).