3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C11H13FN2O2S — CID 21048532

IUPAC3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)(C)C1=NS(=O)(=O)c2ccc(F)cc2N1
InChIInChI=1S/C11H13FN2O2S/c1-11(2,3)10-13-8-6-7(12)4-5-9(8)17(15,16)14-10/h4-6H,1-3H3,(H,13,14)
InChIKeyFLOWOJZPLVVZIT-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.38
Rot. Bonds

About 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 21048532) has the molecular formula C11H13FN2O2S and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID21048532
Molecular FormulaC11H13FN2O2S
Molecular Weight256.30 g/mol
Exact Mass256.07
IUPAC Name3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)(C)C1=NS(=O)(=O)c2ccc(F)cc2N1
InChIInChI=1S/C11H13FN2O2S/c1-11(2,3)10-13-8-6-7(12)4-5-9(8)17(15,16)14-10/h4-6H,1-3H3,(H,13,14)
InChIKeyFLOWOJZPLVVZIT-UHFFFAOYSA-N
XLogP2.38
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 21048532) is 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(C)(C)C1=NS(=O)(=O)c2ccc(F)cc2N1.
What is the InChIKey of 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is FLOWOJZPLVVZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O2S/c1-11(2,3)10-13-8-6-7(12)4-5-9(8)17(15,16)14-10/h4-6H,1-3H3,(H,13,14).
What are the key properties of 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 256.30 g/mol, XLogP of 2.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-fluoro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 21048532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).