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

C16H17F2N3O2S — CID 24937131

IUPAC3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2cccc(F)c2F)S1(=O)=O
InChIInChI=1S/C16H17F2N3O2S/c1-19-10-5-11-20-13-7-2-3-8-14(13)21(24(20,22)23)15-9-4-6-12(17)16(15)18/h2-4,6-9,19H,5,10-11H2,1H3
InChIKeyGSPOOUPSSHGIAH-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.78
Rot. Bonds5

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

3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (PubChem CID 24937131) has the molecular formula C16H17F2N3O2S and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
PubChem CID24937131
Molecular FormulaC16H17F2N3O2S
Molecular Weight353.39 g/mol
Exact Mass353.10
IUPAC Name3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2cccc(F)c2F)S1(=O)=O
InChIInChI=1S/C16H17F2N3O2S/c1-19-10-5-11-20-13-7-2-3-8-14(13)21(24(20,22)23)15-9-4-6-12(17)16(15)18/h2-4,6-9,19H,5,10-11H2,1H3
InChIKeyGSPOOUPSSHGIAH-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-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (CID 24937131) is 3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is CNCCCN1c2ccccc2N(c2cccc(F)c2F)S1(=O)=O.
What is the InChIKey of 3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The InChIKey is GSPOOUPSSHGIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2S/c1-19-10-5-11-20-13-7-2-3-8-14(13)21(24(20,22)23)15-9-4-6-12(17)16(15)18/h2-4,6-9,19H,5,10-11H2,1H3.
What are the key properties of 3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
3-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-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-[3-(2,3-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 24937131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).