N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide

C11H13F3N2O2S — CID 91661751

IUPACN-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc2c1CN(CC(F)(F)F)C2
InChIInChI=1S/C11H13F3N2O2S/c1-19(17,18)15-10-4-2-3-8-5-16(6-9(8)10)7-11(12,13)14/h2-4,15H,5-7H2,1H3
InChIKeyZDQCBIOALFIAHG-UHFFFAOYSA-N
MW294.30 g/mol
LogP1.94
Rot. Bonds3

About N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide

N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide (PubChem CID 91661751) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide
PubChem CID91661751
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC NameN-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc2c1CN(CC(F)(F)F)C2
InChIInChI=1S/C11H13F3N2O2S/c1-19(17,18)15-10-4-2-3-8-5-16(6-9(8)10)7-11(12,13)14/h2-4,15H,5-7H2,1H3
InChIKeyZDQCBIOALFIAHG-UHFFFAOYSA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide?
The IUPAC name of N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide (CID 91661751) is N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide?
The canonical SMILES for N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide is CS(=O)(=O)Nc1cccc2c1CN(CC(F)(F)F)C2.
What is the InChIKey of N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide?
The InChIKey is ZDQCBIOALFIAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c1-19(17,18)15-10-4-2-3-8-5-16(6-9(8)10)7-11(12,13)14/h2-4,15H,5-7H2,1H3.
What are the key properties of N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide?
N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide has a molecular weight of 294.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethyl)-1,3-dihydroisoindol-4-yl]methanesulfonamide is sourced from PubChem (CID 91661751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).