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

C16H17F3N2O2S — CID 164678673

IUPAC2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide
SMILESO=S1(=O)N=C2N(CCC23CCCCC3C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H17F3N2O2S/c17-16(18,19)13-7-3-4-8-15(13)9-10-21-11-5-1-2-6-12(11)24(22,23)20-14(15)21/h1-2,5-6,13H,3-4,7-10H2
InChIKeyPJLGDCYXXPSFJV-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.74
Rot. Bonds

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

2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide (PubChem CID 164678673) has the molecular formula C16H17F3N2O2S and a molecular weight of 358.39 g/mol. Its IUPAC name is 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide.

Molecular Properties

Compound Name2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide
PubChem CID164678673
Molecular FormulaC16H17F3N2O2S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Name2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide
SMILESO=S1(=O)N=C2N(CCC23CCCCC3C(F)(F)F)c2ccccc21
InChIInChI=1S/C16H17F3N2O2S/c17-16(18,19)13-7-3-4-8-15(13)9-10-21-11-5-1-2-6-12(11)24(22,23)20-14(15)21/h1-2,5-6,13H,3-4,7-10H2
InChIKeyPJLGDCYXXPSFJV-UHFFFAOYSA-N
XLogP3.74
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 164678389
3-(2,2,2-trifluoroethyl)-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 164679582
2'-(Trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide
CID 164679583
4-[4-(2-Methyl-2-propanyl)benzyl]-4H-1,2,4-benzothiadiazine 1,1-dioxide
CID 2144870
7,12-Dihydrospiro[benzo[5,6][1,2,4]thiadiazino[4,3-b]-isoquinoline-7,1'-cyclopentane]-5,5-dioxide
CID 11256256
2-(2-Sulfamoylphenyl)-1,2,3,4-tetrahydrospiro[isoquinoline-4,1'-cyclopentane]-3-imine
CID 12972038
11h-Benzo[5,6][1,2,4]thiadiazino[3,4-a]isoindole 5,5-dioxide
CID 13516736
2-(2-Sulfamoylphenyl)-1,2,3,4-tetrahydrospiro[isoquinoline-4,1'-cyclopentane]-3-imine hydrobromide
CID 129781804
3-[1-(3-methylbutyl)-2,3-dihydroindol-3-yl]-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 70951866
3-Cyclohexyl-4-methyl-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 162515240
3-[(2-methyl-3-phenylpyrrolidin-1-yl)methyl]-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 127428496

Frequently Asked Questions

What is the IUPAC name of 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide?
The IUPAC name of 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide (CID 164678673) is 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide.
What is the SMILES notation for 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide?
The canonical SMILES for 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide is O=S1(=O)N=C2N(CCC23CCCCC3C(F)(F)F)c2ccccc21.
What is the InChIKey of 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide?
The InChIKey is PJLGDCYXXPSFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S/c17-16(18,19)13-7-3-4-8-15(13)9-10-21-11-5-1-2-6-12(11)24(22,23)20-14(15)21/h1-2,5-6,13H,3-4,7-10H2.
What are the key properties of 2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide?
2'-(trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclohexane] 5,5-dioxide has a molecular weight of 358.39 g/mol, XLogP of 3.74, 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'-cyclohexane] 5,5-dioxide is sourced from PubChem (CID 164678673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).