3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine

C15H15F2N3O2S — CID 59757026

IUPAC3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
SMILESNCCCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIInChI=1S/C15H15F2N3O2S/c16-11-5-3-6-12(17)15(11)20-14-8-2-1-7-13(14)19(10-4-9-18)23(20,21)22/h1-3,5-8H,4,9-10,18H2
InChIKeyRRIQMXZSPRVTEB-UHFFFAOYSA-N
MW339.37 g/mol
LogP2.52
Rot. Bonds4

About 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine

3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine (PubChem CID 59757026) has the molecular formula C15H15F2N3O2S and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
PubChem CID59757026
Molecular FormulaC15H15F2N3O2S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
SMILESNCCCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIInChI=1S/C15H15F2N3O2S/c16-11-5-3-6-12(17)15(11)20-14-8-2-1-7-13(14)19(10-4-9-18)23(20,21)22/h1-3,5-8H,4,9-10,18H2
InChIKeyRRIQMXZSPRVTEB-UHFFFAOYSA-N
XLogP2.52
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine?
The IUPAC name of 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine (CID 59757026) is 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine is NCCCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O.
What is the InChIKey of 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine?
The InChIKey is RRIQMXZSPRVTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O2S/c16-11-5-3-6-12(17)15(11)20-14-8-2-1-7-13(14)19(10-4-9-18)23(20,21)22/h1-3,5-8H,4,9-10,18H2.
What are the key properties of 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine?
3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine has a molecular weight of 339.37 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine is sourced from PubChem (CID 59757026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).