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

C20H14ClFN2O3S — CID 22588599

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C20H14ClFN2O3S/c21-16-9-6-10-17(22)15(16)13-23-18-11-4-5-12-19(18)28(26,27)24(20(23)25)14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyJEHBLDNYJWWYMS-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.81
Rot. Bonds3

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

4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22588599) has the molecular formula C20H14ClFN2O3S and a molecular weight of 416.86 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22588599
Molecular FormulaC20H14ClFN2O3S
Molecular Weight416.86 g/mol
Exact Mass416.04
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1c1ccccc1
InChIInChI=1S/C20H14ClFN2O3S/c21-16-9-6-10-17(22)15(16)13-23-18-11-4-5-12-19(18)28(26,27)24(20(23)25)14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyJEHBLDNYJWWYMS-UHFFFAOYSA-N
XLogP4.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one (CID 22588599) is 4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1c1ccccc1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is JEHBLDNYJWWYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O3S/c21-16-9-6-10-17(22)15(16)13-23-18-11-4-5-12-19(18)28(26,27)24(20(23)25)14-7-2-1-3-8-14/h1-12H,13H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one?
4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 416.86 g/mol, XLogP of 4.81, 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]-1,1-dioxo-2-phenyl-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22588599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).