3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H8F2N2O2S — CID 177307914

IUPAC3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(c2cc(F)ccc2F)Nc2ccccc21
InChIInChI=1S/C13H8F2N2O2S/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)20(18,19)17-13/h1-7H,(H,16,17)
InChIKeyCVFFNOBTCFRYGX-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.53
Rot. Bonds1

About 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 177307914) has the molecular formula C13H8F2N2O2S and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID177307914
Molecular FormulaC13H8F2N2O2S
Molecular Weight294.28 g/mol
Exact Mass294.03
IUPAC Name3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(c2cc(F)ccc2F)Nc2ccccc21
InChIInChI=1S/C13H8F2N2O2S/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)20(18,19)17-13/h1-7H,(H,16,17)
InChIKeyCVFFNOBTCFRYGX-UHFFFAOYSA-N
XLogP2.53
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 177307914) is 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(c2cc(F)ccc2F)Nc2ccccc21.
What is the InChIKey of 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is CVFFNOBTCFRYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O2S/c14-8-5-6-10(15)9(7-8)13-16-11-3-1-2-4-12(11)20(18,19)17-13/h1-7H,(H,16,17).
What are the key properties of 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 294.28 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 177307914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).