3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C15H11F3N2O2S — CID 126479079

IUPAC3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(Cc2cccc(C(F)(F)F)c2)Nc2ccccc21
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)11-5-3-4-10(8-11)9-14-19-12-6-1-2-7-13(12)23(21,22)20-14/h1-8H,9H2,(H,19,20)
InChIKeyIXHISIYNGIIOEL-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.46
Rot. Bonds2

About 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 126479079) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID126479079
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(Cc2cccc(C(F)(F)F)c2)Nc2ccccc21
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)11-5-3-4-10(8-11)9-14-19-12-6-1-2-7-13(12)23(21,22)20-14/h1-8H,9H2,(H,19,20)
InChIKeyIXHISIYNGIIOEL-UHFFFAOYSA-N
XLogP3.46
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide
CID 2220129
4H-1,2,4-Benzothiadiazine, 3-methyl-6-trifluoromethyl-, 1,1-dioxide
CID 69760
N-[N-(2-ethylphenyl)-2,2,2-trifluoroethanimidoyl]benzenesulfonamide
CID 5557781
N'-(benzenesulfonyl)-2,2,2-trifluoro-N-phenylethanimidamide
CID 5639962
N-(2,4-difluorophenyl)-4-fluoro-N'-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 5883356
N-(2,4-difluorophenyl)-N'-(phenylsulfonyl)benzenecarboximidamide
CID 5886354
N-[3-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide
CID 716638
N-[[(2-fluorophenyl)imino](phenyl)methyl]benzenesulfonamide
CID 5557638
N'-(benzenesulfonyl)-N-(2,3,4-trifluorophenyl)benzenecarboximidamide
CID 5667614
N-[2,2,2-trifluoro-N-(3-methylphenyl)ethanimidoyl]benzenesulfonamide
CID 6852774
N-(4-fluorophenyl)-1,2-benzothiazol-3-amine 1,1-dioxide
CID 716634
N-(3-fluorophenyl)-1,2-benzothiazol-3-amine 1,1-dioxide
CID 716636

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 126479079) is 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(Cc2cccc(C(F)(F)F)c2)Nc2ccccc21.
What is the InChIKey of 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is IXHISIYNGIIOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c16-15(17,18)11-5-3-4-10(8-11)9-14-19-12-6-1-2-7-13(12)23(21,22)20-14/h1-8H,9H2,(H,19,20).
What are the key properties of 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 340.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(trifluoromethyl)phenyl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 126479079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).