4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride

C18H21ClFN3O2S — CID 68711859

About 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride

4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride (PubChem CID 68711859) has the molecular formula C18H21ClFN3O2S and a molecular weight of 397.90 g/mol. Its IUPAC name is 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride.

Molecular Properties

• Compound Name: 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride
• PubChem CID: 68711859
• Molecular Formula: C18H21ClFN3O2S
• Molecular Weight: 397.90 g/mol
• Exact Mass: 397.10
• IUPAC Name: 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride
• SMILES: CNCC=CCN1c2ccccc2N(c2ccc(C)cc2F)S1(=O)=O.Cl
• InChI: InChI=1S/C18H20FN3O2S.ClH/c1-14-9-10-16(15(19)13-14)22-18-8-4-3-7-17(18)21(25(22,23)24)12-6-5-11-20-2;/h3-10,13,20H,11-12H2,1-2H3;1H
• InChIKey: ZTSZTRDADBJVIX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.90
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride?

The IUPAC name of 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride (CID 68711859) is 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride.

What is the SMILES notation for 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride?

The canonical SMILES for 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride is CNCC=CCN1c2ccccc2N(c2ccc(C)cc2F)S1(=O)=O.Cl.

What is the InChIKey of 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride?

The InChIKey is ZTSZTRDADBJVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S.ClH/c1-14-9-10-16(15(19)13-14)22-18-8-4-3-7-17(18)21(25(22,23)24)12-6-5-11-20-2;/h3-10,13,20H,11-12H2,1-2H3;1H.

What are the key properties of 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride?

4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride has a molecular weight of 397.90 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-fluoro-4-methylphenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbut-2-en-1-amine;hydrochloride is sourced from PubChem (CID 68711859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).