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

C20H13ClF2N2O3S — CID 18592054

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccc(F)cc2Cl)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H13ClF2N2O3S/c21-17-11-15(23)6-5-13(17)12-24-18-3-1-2-4-19(18)29(27,28)25(20(24)26)16-9-7-14(22)8-10-16/h1-11H,12H2
InChIKeyHWRLJTFIFIJNAV-UHFFFAOYSA-N
MW434.85 g/mol
LogP4.95
Rot. Bonds3

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

4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (PubChem CID 18592054) has the molecular formula C20H13ClF2N2O3S and a molecular weight of 434.85 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
PubChem CID18592054
Molecular FormulaC20H13ClF2N2O3S
Molecular Weight434.85 g/mol
Exact Mass434.03
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccc(F)cc2Cl)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1
InChIInChI=1S/C20H13ClF2N2O3S/c21-17-11-15(23)6-5-13(17)12-24-18-3-1-2-4-19(18)29(27,28)25(20(24)26)16-9-7-14(22)8-10-16/h1-11H,12H2
InChIKeyHWRLJTFIFIJNAV-UHFFFAOYSA-N
XLogP4.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one (CID 18592054) is 4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is O=C1N(Cc2ccc(F)cc2Cl)c2ccccc2S(=O)(=O)N1c1ccc(F)cc1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
The InChIKey is HWRLJTFIFIJNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N2O3S/c21-17-11-15(23)6-5-13(17)12-24-18-3-1-2-4-19(18)29(27,28)25(20(24)26)16-9-7-14(22)8-10-16/h1-11H,12H2.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one?
4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one has a molecular weight of 434.85 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-2-(4-fluorophenyl)-1,1-dioxo-1lambda6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 18592054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).