4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine

C18H22FN3O2S — CID 24937754

IUPAC4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H22FN3O2S/c1-20(2)13-7-8-14-21-17-11-5-6-12-18(17)22(25(21,23)24)16-10-4-3-9-15(16)19/h3-6,9-12H,7-8,13-14H2,1-2H3
InChIKeyMOPQXTAOOPQGLE-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.37
Rot. Bonds6

About 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine

4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine (PubChem CID 24937754) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine
PubChem CID24937754
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine
SMILESCN(C)CCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H22FN3O2S/c1-20(2)13-7-8-14-21-17-11-5-6-12-18(17)22(25(21,23)24)16-10-4-3-9-15(16)19/h3-6,9-12H,7-8,13-14H2,1-2H3
InChIKeyMOPQXTAOOPQGLE-UHFFFAOYSA-N
XLogP3.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.37
H-Bond Donors ≤ 50
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 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine (CID 24937754) is 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine is CN(C)CCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is MOPQXTAOOPQGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-20(2)13-7-8-14-21-17-11-5-6-12-18(17)22(25(21,23)24)16-10-4-3-9-15(16)19/h3-6,9-12H,7-8,13-14H2,1-2H3.
What are the key properties of 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine?
4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 363.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 24937754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).