4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide

C13H15F3N2O2S — CID 46369379

IUPAC4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCN1C=NS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H15F3N2O2S/c1-2-3-4-7-18-9-17-21(19,20)12-6-5-10(8-11(12)18)13(14,15)16/h5-6,8-9H,2-4,7H2,1H3
InChIKeyNFMIYMRVGKOYMY-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.43
Rot. Bonds4

About 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide

4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 46369379) has the molecular formula C13H15F3N2O2S and a molecular weight of 320.34 g/mol. Its IUPAC name is 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID46369379
Molecular FormulaC13H15F3N2O2S
Molecular Weight320.34 g/mol
Exact Mass320.08
IUPAC Name4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCCCCN1C=NS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H15F3N2O2S/c1-2-3-4-7-18-9-17-21(19,20)12-6-5-10(8-11(12)18)13(14,15)16/h5-6,8-9H,2-4,7H2,1H3
InChIKeyNFMIYMRVGKOYMY-UHFFFAOYSA-N
XLogP3.43
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 46369379) is 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCCCCN1C=NS(=O)(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is NFMIYMRVGKOYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O2S/c1-2-3-4-7-18-9-17-21(19,20)12-6-5-10(8-11(12)18)13(14,15)16/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide?
4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 320.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-6-(trifluoromethyl)-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 46369379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).