2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one

C16H11F5N2O4S — CID 110170495

IUPAC2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1OC(F)F
InChIInChI=1S/C16H11F5N2O4S/c17-14(18)27-12-4-2-1-3-9(12)8-23-15(24)22-11-7-10(16(19,20)21)5-6-13(11)28(23,25)26/h1-7,14H,8H2,(H,22,24)
InChIKeyUXRLYRMSEYRGAW-UHFFFAOYSA-N
MW422.33 g/mol
LogP4.04
Rot. Bonds4

About 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one

2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 110170495) has the molecular formula C16H11F5N2O4S and a molecular weight of 422.33 g/mol. Its IUPAC name is 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID110170495
Molecular FormulaC16H11F5N2O4S
Molecular Weight422.33 g/mol
Exact Mass422.04
IUPAC Name2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1OC(F)F
InChIInChI=1S/C16H11F5N2O4S/c17-14(18)27-12-4-2-1-3-9(12)8-23-15(24)22-11-7-10(16(19,20)21)5-6-13(11)28(23,25)26/h1-7,14H,8H2,(H,22,24)
InChIKeyUXRLYRMSEYRGAW-UHFFFAOYSA-N
XLogP4.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 3551979
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CID 56538640
7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864386
6,8-dichloro-2-[(2-fluorophenyl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 68663073
1-[(3S)-2-[(2-methoxyphenyl)methyl]-1,1-dioxo-5-(trifluoromethyl)-3H-1,2-benzothiazol-3-yl]propan-2-one
CID 24747536
2-[[2-(difluoromethoxy)phenyl]methyl]pyridazin-3-one
CID 99844108
N-[[2-(difluoromethoxy)-5-fluorophenyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 146150657
2-(difluoromethoxy)-1-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134617209
1-[[2-(difluoromethoxy)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671108
2-[2-(2,2-difluoroethoxy)ethyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-one
CID 119052693
1-(difluoromethoxy)-3-fluoro-2-[3-(trifluoromethyl)phenyl]benzene
CID 134630432
1-(difluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 118809084

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one (CID 110170495) is 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2cc(C(F)(F)F)ccc2S(=O)(=O)N1Cc1ccccc1OC(F)F.
What is the InChIKey of 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is UXRLYRMSEYRGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2O4S/c17-14(18)27-12-4-2-1-3-9(12)8-23-15(24)22-11-7-10(16(19,20)21)5-6-13(11)28(23,25)26/h1-7,14H,8H2,(H,22,24).
What are the key properties of 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one?
2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 422.33 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(difluoromethoxy)phenyl]methyl]-1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 110170495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).