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

C21H16F2N2O3S — CID 46507352

IUPAC4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cccc(N2C(=O)N(Cc3cc(F)cc(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H16F2N2O3S/c1-14-5-4-6-18(9-14)25-21(26)24(13-15-10-16(22)12-17(23)11-15)19-7-2-3-8-20(19)29(25,27)28/h2-12H,13H2,1H3
InChIKeyJALWIUPINZRFNX-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.61
Rot. Bonds3

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

4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 46507352) has the molecular formula C21H16F2N2O3S and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
PubChem CID46507352
Molecular FormulaC21H16F2N2O3S
Molecular Weight414.43 g/mol
Exact Mass414.08
IUPAC Name4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one
SMILESCc1cccc(N2C(=O)N(Cc3cc(F)cc(F)c3)c3ccccc3S2(=O)=O)c1
InChIInChI=1S/C21H16F2N2O3S/c1-14-5-4-6-18(9-14)25-21(26)24(13-15-10-16(22)12-17(23)11-15)19-7-2-3-8-20(19)29(25,27)28/h2-12H,13H2,1H3
InChIKeyJALWIUPINZRFNX-UHFFFAOYSA-N
XLogP4.61
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one (CID 46507352) is 4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is Cc1cccc(N2C(=O)N(Cc3cc(F)cc(F)c3)c3ccccc3S2(=O)=O)c1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is JALWIUPINZRFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3S/c1-14-5-4-6-18(9-14)25-21(26)24(13-15-10-16(22)12-17(23)11-15)19-7-2-3-8-20(19)29(25,27)28/h2-12H,13H2,1H3.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one?
4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 414.43 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]-2-(3-methylphenyl)-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 46507352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).