3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

C13H13F3N2O2S — CID 164678389

IUPAC3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESCC1(CC(F)(F)F)CCN2C1=NS(=O)(=O)c1ccccc12
InChIInChI=1S/C13H13F3N2O2S/c1-12(8-13(14,15)16)6-7-18-9-4-2-3-5-10(9)21(19,20)17-11(12)18/h2-5H,6-8H2,1H3
InChIKeyUGPAFZRESYMBJM-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.96
Rot. Bonds1

About 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide

3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (PubChem CID 164678389) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.

Molecular Properties

Compound Name3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
PubChem CID164678389
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
SMILESCC1(CC(F)(F)F)CCN2C1=NS(=O)(=O)c1ccccc12
InChIInChI=1S/C13H13F3N2O2S/c1-12(8-13(14,15)16)6-7-18-9-4-2-3-5-10(9)21(19,20)17-11(12)18/h2-5H,6-8H2,1H3
InChIKeyUGPAFZRESYMBJM-UHFFFAOYSA-N
XLogP2.96
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4H-1,2,4-Benzothiadiazine, 3-chloro-4-ethyl-, 1,1-dioxide
CID 198691
N-[2,2,2-trifluoro-1-(methylanilino)ethylidene]benzenesulfonamide
CID 11841933
7-fluoro-2,3-dihydro-1H-pyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide
CID 2345188
4-[(3-Fluorophenyl)methyl]-3-methyl-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 4275514
3-Fluoro-8,9,10,11-tetrahydro-7h-azepino[2,1-c][1,2,4]-benzothiadiazine 5,5-dioxide
CID 11334672
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
2'-(Trifluoromethyl)spiro[1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine-3,1'-cyclopentane] 5,5-dioxide
CID 164679583
N''-besyl-2,2,2-trifluoro-N-methyl-N-phenyl-acetamidine
CID 6998060
3-tert-butyl-7-fluoro-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 21048513
3-tert-butyl-6-fluoro-4H-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 21048532
7-Fluoro-4-(2-fluoroethyl)-1lambda6,2,4-benzothiadiazine 1,1-dioxide
CID 45103509

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The IUPAC name of 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide (CID 164678389) is 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide.
What is the SMILES notation for 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The canonical SMILES for 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is CC1(CC(F)(F)F)CCN2C1=NS(=O)(=O)c1ccccc12.
What is the InChIKey of 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
The InChIKey is UGPAFZRESYMBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-12(8-13(14,15)16)6-7-18-9-4-2-3-5-10(9)21(19,20)17-11(12)18/h2-5H,6-8H2,1H3.
What are the key properties of 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide?
3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide has a molecular weight of 318.32 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,2,2-trifluoroethyl)-1,2-dihydropyrrolo[2,1-c][1,2,4]benzothiadiazine 5,5-dioxide is sourced from PubChem (CID 164678389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).