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

C16H18FN3O2S — CID 25029792

IUPAC2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine
SMILESCNCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C16H18FN3O2S/c1-18-10-11-19-12-13-6-2-4-8-15(13)20(23(19,21)22)16-9-5-3-7-14(16)17/h2-9,18H,10-12H2,1H3
InChIKeyIWHDPHKISOJDMA-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.24
Rot. Bonds4

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

2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine (PubChem CID 25029792) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine
PubChem CID25029792
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine
SMILESCNCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIInChI=1S/C16H18FN3O2S/c1-18-10-11-19-12-13-6-2-4-8-15(13)20(23(19,21)22)16-9-5-3-7-14(16)17/h2-9,18H,10-12H2,1H3
InChIKeyIWHDPHKISOJDMA-UHFFFAOYSA-N
XLogP2.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine?
The IUPAC name of 2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine (CID 25029792) is 2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine.
What is the SMILES notation for 2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine?
The canonical SMILES for 2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine is CNCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O.
What is the InChIKey of 2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine?
The InChIKey is IWHDPHKISOJDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-18-10-11-19-12-13-6-2-4-8-15(13)20(23(19,21)22)16-9-5-3-7-14(16)17/h2-9,18H,10-12H2,1H3.
What are the key properties of 2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine?
2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine has a molecular weight of 335.40 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-fluorophenyl)-2,2-dioxo-4H-2λ6,1,3-benzothiadiazin-3-yl]-N-methylethanamine is sourced from PubChem (CID 25029792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).