3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

C18H15F4N3O3S — CID 20921929

IUPAC3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)NCc1ccc(F)cc1
InChIInChI=1S/C18H15F4N3O3S/c19-13-4-1-11(2-5-13)10-23-17(26)8-7-16-24-14-9-12(18(20,21)22)3-6-15(14)29(27,28)25-16/h1-6,9H,7-8,10H2,(H,23,26)(H,24,25)
InChIKeyIAQKTTUTWPKZLM-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.45
Rot. Bonds5

About 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 20921929) has the molecular formula C18H15F4N3O3S and a molecular weight of 429.40 g/mol. Its IUPAC name is 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID20921929
Molecular FormulaC18H15F4N3O3S
Molecular Weight429.40 g/mol
Exact Mass429.08
IUPAC Name3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
SMILESO=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)NCc1ccc(F)cc1
InChIInChI=1S/C18H15F4N3O3S/c19-13-4-1-11(2-5-13)10-23-17(26)8-7-16-24-14-9-12(18(20,21)22)3-6-15(14)29(27,28)25-16/h1-6,9H,7-8,10H2,(H,23,26)(H,24,25)
InChIKeyIAQKTTUTWPKZLM-UHFFFAOYSA-N
XLogP3.45
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide (CID 20921929) is 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is O=C(CCC1=NS(=O)(=O)c2ccc(C(F)(F)F)cc2N1)NCc1ccc(F)cc1.
What is the InChIKey of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is IAQKTTUTWPKZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O3S/c19-13-4-1-11(2-5-13)10-23-17(26)8-7-16-24-14-9-12(18(20,21)22)3-6-15(14)29(27,28)25-16/h1-6,9H,7-8,10H2,(H,23,26)(H,24,25).
What are the key properties of 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide?
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 429.40 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 20921929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).