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

C21H16ClFN2O3S — CID 22588732

IUPAC2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C21H16ClFN2O3S/c22-17-9-6-10-18(23)16(17)14-24-19-11-4-5-12-20(19)29(27,28)25(21(24)26)13-15-7-2-1-3-8-15/h1-12H,13-14H2
InChIKeyRXHKKFIBQNETSZ-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.81
Rot. Bonds4

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

2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 22588732) has the molecular formula C21H16ClFN2O3S and a molecular weight of 430.89 g/mol. Its IUPAC name is 2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID22588732
Molecular FormulaC21H16ClFN2O3S
Molecular Weight430.89 g/mol
Exact Mass430.06
IUPAC Name2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C21H16ClFN2O3S/c22-17-9-6-10-18(23)16(17)14-24-19-11-4-5-12-20(19)29(27,28)25(21(24)26)13-15-7-2-1-3-8-15/h1-12H,13-14H2
InChIKeyRXHKKFIBQNETSZ-UHFFFAOYSA-N
XLogP4.81
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 22588732) is 2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2c(F)cccc2Cl)c2ccccc2S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is RXHKKFIBQNETSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN2O3S/c22-17-9-6-10-18(23)16(17)14-24-19-11-4-5-12-20(19)29(27,28)25(21(24)26)13-15-7-2-1-3-8-15/h1-12H,13-14H2.
What are the key properties of 2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 430.89 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(2-chloro-6-fluorophenyl)methyl]-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 22588732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).