4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine

C18H21F2N3O2S — CID 25030035

IUPAC4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H21F2N3O2S/c1-21-10-4-5-11-22-13-14-12-15(19)8-9-17(14)23(26(22,24)25)18-7-3-2-6-16(18)20/h2-3,6-9,12,21H,4-5,10-11,13H2,1H3
InChIKeyJLHRDEJKVFNGBV-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.16
Rot. Bonds6

About 4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine

4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine (PubChem CID 25030035) has the molecular formula C18H21F2N3O2S and a molecular weight of 381.45 g/mol. Its IUPAC name is 4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
PubChem CID25030035
Molecular FormulaC18H21F2N3O2S
Molecular Weight381.45 g/mol
Exact Mass381.13
IUPAC Name4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine
SMILESCNCCCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C18H21F2N3O2S/c1-21-10-4-5-11-22-13-14-12-15(19)8-9-17(14)23(26(22,24)25)18-7-3-2-6-16(18)20/h2-3,6-9,12,21H,4-5,10-11,13H2,1H3
InChIKeyJLHRDEJKVFNGBV-UHFFFAOYSA-N
XLogP3.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.16
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-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine (CID 25030035) is 4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine is CNCCCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
The InChIKey is JLHRDEJKVFNGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S/c1-21-10-4-5-11-22-13-14-12-15(19)8-9-17(14)23(26(22,24)25)18-7-3-2-6-16(18)20/h2-3,6-9,12,21H,4-5,10-11,13H2,1H3.
What are the key properties of 4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine?
4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine has a molecular weight of 381.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylbutan-1-amine is sourced from PubChem (CID 25030035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).