4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

C21H16ClFN2O3S — CID 2151532

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C21H16ClFN2O3S/c1-14-9-11-15(12-10-14)25-21(26)24(13-16-17(22)5-4-6-18(16)23)19-7-2-3-8-20(19)29(25,27)28/h2-12H,13H2,1H3
InChIKeyDPDOLNREVYTSEN-UHFFFAOYSA-N
MW430.89 g/mol
LogP5.12
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one

4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 2151532) has the molecular formula C21H16ClFN2O3S and a molecular weight of 430.89 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID2151532
Molecular FormulaC21H16ClFN2O3S
Molecular Weight430.89 g/mol
Exact Mass430.06
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESCc1ccc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C21H16ClFN2O3S/c1-14-9-11-15(12-10-14)25-21(26)24(13-16-17(22)5-4-6-18(16)23)19-7-2-3-8-20(19)29(25,27)28/h2-12H,13H2,1H3
InChIKeyDPDOLNREVYTSEN-UHFFFAOYSA-N
XLogP5.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methyl]-2-(3,5-dimethylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22588606
4-[(2-chloro-6-fluoro-4-methylphenyl)methyl]-2-(3,4-dimethoxyphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 72721380
4-[(2-chlorophenyl)methyl]-2-(3-fluoro-4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 18592033
4-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18592043
2-(4-methylphenyl)-4-[(2-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 2151531
2-(3-chlorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46369401
4-[(2-chloro-6-fluorophenyl)methyl]-2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 90054934
2-(3,5-dimethylphenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 22588609
2-(3-fluoro-4-methylphenyl)-4-[(2-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 18592035
2-(4-ethylphenyl)-4-[(4-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 7470827
2-(2,5-difluorophenyl)-4-[(4-methylphenyl)methyl]-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
CID 16876023
4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
CID 46507352

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (CID 2151532) is 4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is Cc1ccc(N2C(=O)N(Cc3c(F)cccc3Cl)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is DPDOLNREVYTSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3S/c1-14-9-11-15(12-10-14)25-21(26)24(13-16-17(22)5-4-6-18(16)23)19-7-2-3-8-20(19)29(25,27)28/h2-12H,13H2,1H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-2-(4-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 430.89 g/mol, XLogP of 5.12, 3 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-methylphenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 2151532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).