2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one

C21H15F3N2O3S2 — CID 90021864

IUPAC2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one
SMILESCS(=O)(=O)c1cccc(N2Sc3ccccc3N(Cc3c(F)cc(F)cc3F)C2=O)c1
InChIInChI=1S/C21H15F3N2O3S2/c1-31(28,29)15-6-4-5-14(11-15)26-21(27)25(19-7-2-3-8-20(19)30-26)12-16-17(23)9-13(22)10-18(16)24/h2-11H,12H2,1H3
InChIKeyFYVDUFIEHAOVRM-UHFFFAOYSA-N
MW464.49 g/mol
LogP5.16
Rot. Bonds4

About 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one

2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one (PubChem CID 90021864) has the molecular formula C21H15F3N2O3S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one
PubChem CID90021864
Molecular FormulaC21H15F3N2O3S2
Molecular Weight464.49 g/mol
Exact Mass464.05
IUPAC Name2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one
SMILESCS(=O)(=O)c1cccc(N2Sc3ccccc3N(Cc3c(F)cc(F)cc3F)C2=O)c1
InChIInChI=1S/C21H15F3N2O3S2/c1-31(28,29)15-6-4-5-14(11-15)26-21(27)25(19-7-2-3-8-20(19)30-26)12-16-17(23)9-13(22)10-18(16)24/h2-11H,12H2,1H3
InChIKeyFYVDUFIEHAOVRM-UHFFFAOYSA-N
XLogP5.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one (CID 90021864) is 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one is CS(=O)(=O)c1cccc(N2Sc3ccccc3N(Cc3c(F)cc(F)cc3F)C2=O)c1.
What is the InChIKey of 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one?
The InChIKey is FYVDUFIEHAOVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3S2/c1-31(28,29)15-6-4-5-14(11-15)26-21(27)25(19-7-2-3-8-20(19)30-26)12-16-17(23)9-13(22)10-18(16)24/h2-11H,12H2,1H3.
What are the key properties of 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one?
2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one has a molecular weight of 464.49 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylphenyl)-4-[(2,4,6-trifluorophenyl)methyl]-1,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 90021864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).