4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

C20H13BrF2N2O3S — CID 16804774

IUPAC4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccc(Br)cc2)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C20H13BrF2N2O3S/c21-14-7-5-13(6-8-14)12-24-17-3-1-2-4-19(17)29(27,28)25(20(24)26)18-11-15(22)9-10-16(18)23/h1-11H,12H2
InChIKeySMCAMYXJFMFSPU-UHFFFAOYSA-N
MW479.30 g/mol
LogP5.06
Rot. Bonds3

About 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one

4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 16804774) has the molecular formula C20H13BrF2N2O3S and a molecular weight of 479.30 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID16804774
Molecular FormulaC20H13BrF2N2O3S
Molecular Weight479.30 g/mol
Exact Mass477.98
IUPAC Name4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2ccc(Br)cc2)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C20H13BrF2N2O3S/c21-14-7-5-13(6-8-14)12-24-17-3-1-2-4-19(17)29(27,28)25(20(24)26)18-11-15(22)9-10-16(18)23/h1-11H,12H2
InChIKeySMCAMYXJFMFSPU-UHFFFAOYSA-N
XLogP5.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.30
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 16804774) is 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2ccc(Br)cc2)c2ccccc2S(=O)(=O)N1c1cc(F)ccc1F.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is SMCAMYXJFMFSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2N2O3S/c21-14-7-5-13(6-8-14)12-24-17-3-1-2-4-19(17)29(27,28)25(20(24)26)18-11-15(22)9-10-16(18)23/h1-11H,12H2.
What are the key properties of 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 479.30 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-2-(2,5-difluorophenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 16804774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).