3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine

C17H20FN3O2S — CID 59757041

IUPAC3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2ccc(C)cc2F)S1(=O)=O
InChIInChI=1S/C17H20FN3O2S/c1-13-8-9-15(14(18)12-13)21-17-7-4-3-6-16(17)20(24(21,22)23)11-5-10-19-2/h3-4,6-9,12,19H,5,10-11H2,1-2H3
InChIKeyMQUSKXDHAOCDSD-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.95
Rot. Bonds5

About 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine

3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (PubChem CID 59757041) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
PubChem CID59757041
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine
SMILESCNCCCN1c2ccccc2N(c2ccc(C)cc2F)S1(=O)=O
InChIInChI=1S/C17H20FN3O2S/c1-13-8-9-15(14(18)12-13)21-17-7-4-3-6-16(17)20(24(21,22)23)11-5-10-19-2/h3-4,6-9,12,19H,5,10-11H2,1-2H3
InChIKeyMQUSKXDHAOCDSD-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-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-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine (CID 59757041) is 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is CNCCCN1c2ccccc2N(c2ccc(C)cc2F)S1(=O)=O.
What is the InChIKey of 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
The InChIKey is MQUSKXDHAOCDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c1-13-8-9-15(14(18)12-13)21-17-7-4-3-6-16(17)20(24(21,22)23)11-5-10-19-2/h3-4,6-9,12,19H,5,10-11H2,1-2H3.
What are the key properties of 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine?
3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine has a molecular weight of 349.43 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 59757041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).