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

C14H9F3N2O2S — CID 66485124

IUPAC3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(c2cccc(C(F)(F)F)c2)Nc2ccccc21
InChIInChI=1S/C14H9F3N2O2S/c15-14(16,17)10-5-3-4-9(8-10)13-18-11-6-1-2-7-12(11)22(20,21)19-13/h1-8H,(H,18,19)
InChIKeyGFNQWHBVSULQQB-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.27
Rot. Bonds1

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

3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 66485124) has the molecular formula C14H9F3N2O2S and a molecular weight of 326.30 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID66485124
Molecular FormulaC14H9F3N2O2S
Molecular Weight326.30 g/mol
Exact Mass326.03
IUPAC Name3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(c2cccc(C(F)(F)F)c2)Nc2ccccc21
InChIInChI=1S/C14H9F3N2O2S/c15-14(16,17)10-5-3-4-9(8-10)13-18-11-6-1-2-7-12(11)22(20,21)19-13/h1-8H,(H,18,19)
InChIKeyGFNQWHBVSULQQB-UHFFFAOYSA-N
XLogP3.27
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(trifluoromethyl)-10H-phenothiazine 5,5-dioxide
CID 71398593
3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 177307914
3-[4-(4-methylphenyl)sulfanylphenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 132590889
3-(3-chloro-4-ethoxyphenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 132590880
3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide
CID 56946145
8-fluoro-4-phenyl-2-[3-(trifluoromethyl)phenyl]-1H-1,3,5-benzotriazepine
CID 23606671
3-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole 1,1-dioxide
CID 14765032
5-[3-(trifluoromethyl)phenyl]-1,2-thiazole 1,1-dioxide
CID 162579397
3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
CID 13365874
3-(5-bromo-2-methoxyphenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 132591524
3-(trideuteriomethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 169443474
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N,N-diethyl-3-methoxyaniline
CID 132591523

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 66485124) is 3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(c2cccc(C(F)(F)F)c2)Nc2ccccc21.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is GFNQWHBVSULQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O2S/c15-14(16,17)10-5-3-4-9(8-10)13-18-11-6-1-2-7-12(11)22(20,21)19-13/h1-8H,(H,18,19).
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 326.30 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 66485124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).