4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one

C21H13F5N2O3S2 — CID 72721797

IUPAC4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2F)c2ccccc2S(=O)(=O)N1c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C21H13F5N2O3S2/c22-16-7-4-8-17(23)15(16)12-27-18-9-1-2-10-19(18)33(30,31)28(20(27)29)13-5-3-6-14(11-13)32-21(24,25)26/h1-11H,12H2
InChIKeyINOOJFHESCYKSU-UHFFFAOYSA-N
MW500.47 g/mol
LogP5.91
Rot. Bonds4

About 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one

4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 72721797) has the molecular formula C21H13F5N2O3S2 and a molecular weight of 500.47 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
PubChem CID72721797
Molecular FormulaC21H13F5N2O3S2
Molecular Weight500.47 g/mol
Exact Mass500.03
IUPAC Name4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1N(Cc2c(F)cccc2F)c2ccccc2S(=O)(=O)N1c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C21H13F5N2O3S2/c22-16-7-4-8-17(23)15(16)12-27-18-9-1-2-10-19(18)33(30,31)28(20(27)29)13-5-3-6-14(11-13)32-21(24,25)26/h1-11H,12H2
InChIKeyINOOJFHESCYKSU-UHFFFAOYSA-N
XLogP5.91
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one (CID 72721797) is 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one is O=C1N(Cc2c(F)cccc2F)c2ccccc2S(=O)(=O)N1c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is INOOJFHESCYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O3S2/c22-16-7-4-8-17(23)15(16)12-27-18-9-1-2-10-19(18)33(30,31)28(20(27)29)13-5-3-6-14(11-13)32-21(24,25)26/h1-11H,12H2.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one?
4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 500.47 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-1,1-dioxo-2-[3-(trifluoromethylsulfanyl)phenyl]-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 72721797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).