2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide

C12H11F3N2O4S — CID 90424581

IUPAC2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)7-16-22(20,21)6-5-17-10(18)8-3-1-2-4-9(8)11(17)19/h1-4,16H,5-7H2
InChIKeyWJLNBNGDPKRACA-UHFFFAOYSA-N
MW336.29 g/mol
LogP0.76
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide

2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (PubChem CID 90424581) has the molecular formula C12H11F3N2O4S and a molecular weight of 336.29 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
PubChem CID90424581
Molecular FormulaC12H11F3N2O4S
Molecular Weight336.29 g/mol
Exact Mass336.04
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide
SMILESO=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCC(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c13-12(14,15)7-16-22(20,21)6-5-17-10(18)8-3-1-2-4-9(8)11(17)19/h1-4,16H,5-7H2
InChIKeyWJLNBNGDPKRACA-UHFFFAOYSA-N
XLogP0.76
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide (CID 90424581) is 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)NCC(F)(F)F.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
The InChIKey is WJLNBNGDPKRACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4S/c13-12(14,15)7-16-22(20,21)6-5-17-10(18)8-3-1-2-4-9(8)11(17)19/h1-4,16H,5-7H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide?
2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide has a molecular weight of 336.29 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)ethanesulfonamide is sourced from PubChem (CID 90424581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).