4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C21H15ClF2N2O3S — CID 22588727

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H15ClF2N2O3S/c22-17-4-3-5-18(24)16(17)13-25-19-6-1-2-7-20(19)30(28,29)26(21(25)27)12-14-8-10-15(23)11-9-14/h1-11H,12-13H2
InChIKeyUXFPJEHWCIDDSA-UHFFFAOYSA-N
MW448.88 g/mol
LogP4.95
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22588727) has the molecular formula C21H15ClF2N2O3S and a molecular weight of 448.88 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22588727
Molecular FormulaC21H15ClF2N2O3S
Molecular Weight448.88 g/mol
Exact Mass448.05
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C21H15ClF2N2O3S/c22-17-4-3-5-18(24)16(17)13-25-19-6-1-2-7-20(19)30(28,29)26(21(25)27)12-14-8-10-15(23)11-9-14/h1-11H,12-13H2
InChIKeyUXFPJEHWCIDDSA-UHFFFAOYSA-N
XLogP4.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-6-fluorobenzyl)-2-(2,5-dimethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033680
4-(2-chlorobenzyl)-2-(4-isopropylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033750
4-((2-(5-chloro-2-methylphenyl)-1,1-dioxido-3-oxo-2H-benzo[e][1,2,4]thiadiazin-4(3H)-yl)methyl)benzonitrile
CID 16033729
4-(3-chlorobenzyl)-2-(4-methylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16034803
4-(3-chlorobenzyl)-2-(2-ethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033698
2-(3-chlorophenyl)-4-(4-vinylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033718
2-(5-chloro-2-methylphenyl)-4-(2,5-dimethylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033730
1'-[2-(4-Chlorophenyl)ethyl]-6,8-difluorospiro[2,4-dihydro-1lambda6,2,4-benzothiadiazine-3,4'-piperidine] 1,1-dioxide
CID 24734886
4-(2-chloro-6-fluorobenzyl)-2-(3-ethylphenyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033748
2-(3,5-dimethylphenyl)-4-(3-fluorobenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 7184210
2-(3-chlorophenyl)-4-[3-(trifluoromethyl)benzyl]-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033737
2-(3-chloro-4-methylphenyl)-4-(4-methylbenzyl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide
CID 16033783

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 22588727) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is UXFPJEHWCIDDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N2O3S/c22-17-4-3-5-18(24)16(17)13-25-19-6-1-2-7-20(19)30(28,29)26(21(25)27)12-14-8-10-15(23)11-9-14/h1-11H,12-13H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 448.88 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22588727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).