3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide

C20H12F5N3O2S — CID 146304039

IUPAC3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)NC(c1c(F)cccc1F)N2
InChIInChI=1S/C20H12F5N3O2S/c21-11-2-1-3-12(22)17(11)19-27-15-5-4-9(6-16(15)31(30)28-19)20(29)26-10-7-13(23)18(25)14(24)8-10/h1-8,19,27-28H,(H,26,29)
InChIKeyFWRWMTDRGLNQDZ-UHFFFAOYSA-N
MW453.39 g/mol
LogP4.37
Rot. Bonds3

About 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide

3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide (PubChem CID 146304039) has the molecular formula C20H12F5N3O2S and a molecular weight of 453.39 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide
PubChem CID146304039
Molecular FormulaC20H12F5N3O2S
Molecular Weight453.39 g/mol
Exact Mass453.06
IUPAC Name3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)NC(c1c(F)cccc1F)N2
InChIInChI=1S/C20H12F5N3O2S/c21-11-2-1-3-12(22)17(11)19-27-15-5-4-9(6-16(15)31(30)28-19)20(29)26-10-7-13(23)18(25)14(24)8-10/h1-8,19,27-28H,(H,26,29)
InChIKeyFWRWMTDRGLNQDZ-UHFFFAOYSA-N
XLogP4.37
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301247
3-hydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 55118892
2-(2-hydroxyethyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ4,2,4-benzothiadiazine-7-carboxamide
CID 146304042
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
1,1-dioxo-3-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301263
3-(1,3-thiazol-4-yl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1,2,4-benzothiadiazine-7-carboxamide
CID 153394604
3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62812174
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
CID 146304050
3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate
CID 123569358
3-amino-4-methyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62809093
2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301476

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide?
The IUPAC name of 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide (CID 146304039) is 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide.
What is the SMILES notation for 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide?
The canonical SMILES for 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)NC(c1c(F)cccc1F)N2.
What is the InChIKey of 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide?
The InChIKey is FWRWMTDRGLNQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F5N3O2S/c21-11-2-1-3-12(22)17(11)19-27-15-5-4-9(6-16(15)31(30)28-19)20(29)26-10-7-13(23)18(25)14(24)8-10/h1-8,19,27-28H,(H,26,29).
What are the key properties of 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide?
3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide has a molecular weight of 453.39 g/mol, XLogP of 4.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-1-oxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ4,2,4-benzothiadiazine-7-carboxamide is sourced from PubChem (CID 146304039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).