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

C22H17F4N3O3S — CID 46355323

IUPAC4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(C2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C22H17F4N3O3S/c23-17-8-1-13(2-9-17)12-27-21(30)15-5-3-14(4-6-15)20-28-18-11-16(22(24,25)26)7-10-19(18)33(31,32)29-20/h1-11,20,28-29H,12H2,(H,27,30)
InChIKeyYXFHIYDLTCPPIK-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.18
Rot. Bonds4

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

4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide (PubChem CID 46355323) has the molecular formula C22H17F4N3O3S and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
PubChem CID46355323
Molecular FormulaC22H17F4N3O3S
Molecular Weight479.46 g/mol
Exact Mass479.09
IUPAC Name4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc(C2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1
InChIInChI=1S/C22H17F4N3O3S/c23-17-8-1-13(2-9-17)12-27-21(30)15-5-3-14(4-6-15)20-28-18-11-16(22(24,25)26)7-10-19(18)33(31,32)29-20/h1-11,20,28-29H,12H2,(H,27,30)
InChIKeyYXFHIYDLTCPPIK-UHFFFAOYSA-N
XLogP4.18
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide with MolForge

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Related Compounds

N-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-[(3R)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzamide
CID 98337367
propan-2-yl 4-[(3S)-1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]benzoate
CID 92867852
4-fluoro-N-[2-oxo-2-[[4-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 27052452
3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 20921929
N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 2597668
4-N-[(4-chlorophenyl)methyl]-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047229
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
3,4-difluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 28558368
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
[4-[[(4-fluorobenzoyl)amino]methyl]phenyl]boronic acid
CID 140784388
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The IUPAC name of 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide (CID 46355323) is 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The canonical SMILES for 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide is O=C(NCc1ccc(F)cc1)c1ccc(C2Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1.
What is the InChIKey of 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide?
The InChIKey is YXFHIYDLTCPPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O3S/c23-17-8-1-13(2-9-17)12-27-21(30)15-5-3-14(4-6-15)20-28-18-11-16(22(24,25)26)7-10-19(18)33(31,32)29-20/h1-11,20,28-29H,12H2,(H,27,30).
What are the key properties of 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide?
4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide has a molecular weight of 479.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-dioxo-6-(trifluoromethyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-fluorophenyl)methyl]benzamide is sourced from PubChem (CID 46355323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).