4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine

C18H22FN3O2S — CID 25030029

IUPAC4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H22FN3O2S/c1-20-12-6-7-13-21-14-15-8-2-4-10-17(15)22(25(21,23)24)18-11-5-3-9-16(18)19/h2-5,8-11,20H,6-7,12-14H2,1H3
InChIKeyOWEYOMCWVMSOQF-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.02
Rot. Bonds6

About 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine

4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine (PubChem CID 25030029) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
PubChem CID25030029
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H22FN3O2S/c1-20-12-6-7-13-21-14-15-8-2-4-10-17(15)22(25(21,23)24)18-11-5-3-9-16(18)19/h2-5,8-11,20H,6-7,12-14H2,1H3
InChIKeyOWEYOMCWVMSOQF-UHFFFAOYSA-N
XLogP3.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.02
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 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine (CID 25030029) is 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine is CNCCCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The InChIKey is OWEYOMCWVMSOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-20-12-6-7-13-21-14-15-8-2-4-10-17(15)22(25(21,23)24)18-11-5-3-9-16(18)19/h2-5,8-11,20H,6-7,12-14H2,1H3.
What are the key properties of 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine has a molecular weight of 363.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 25030029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).