2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide

C15H15F3N2O2S — CID 164679583

IUPAC2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide
SMILESO=S1(=O)N=C2N(CCC23CCCC3C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)12-6-3-7-14(12)8-9-20-10-4-1-2-5-11(10)23(21,22)19-13(14)20/h1-2,4-5,12H,3,6-9H2
InChIKeyWKAZYLSTZMCFJH-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.35
Rot. Bonds

About 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide

2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide (PubChem CID 164679583) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide.

Molecular Properties

Compound Name2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide
PubChem CID164679583
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide
SMILESO=S1(=O)N=C2N(CCC23CCCC3C(F)(F)F)c2ccccc21
InChIInChI=1S/C15H15F3N2O2S/c16-15(17,18)12-6-3-7-14(12)8-9-20-10-4-1-2-5-11(10)23(21,22)19-13(14)20/h1-2,4-5,12H,3,6-9H2
InChIKeyWKAZYLSTZMCFJH-UHFFFAOYSA-N
XLogP3.35
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 2345188
3-Methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 164678389
2'-(Trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide
CID 164678673
3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 164679582
5,5-dioxo-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine
CID 11287490

Frequently Asked Questions

What is the IUPAC name of 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide?
The IUPAC name of 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide (CID 164679583) is 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide.
What is the SMILES notation for 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide?
The canonical SMILES for 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide is O=S1(=O)N=C2N(CCC23CCCC3C(F)(F)F)c2ccccc21.
What is the InChIKey of 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide?
The InChIKey is WKAZYLSTZMCFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c16-15(17,18)12-6-3-7-14(12)8-9-20-10-4-1-2-5-11(10)23(21,22)19-13(14)20/h1-2,4-5,12H,3,6-9H2.
What are the key properties of 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide?
2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide has a molecular weight of 344.36 g/mol, XLogP of 3.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide is sourced from PubChem (CID 164679583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).