4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide

C10H18F3N3O2S — CID 114811338

IUPAC4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
SMILESNC1CCCC2CN(S(=O)(=O)NCC(F)(F)F)CC12
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)6-15-19(17,18)16-4-7-2-1-3-9(14)8(7)5-16/h7-9,15H,1-6,14H2
InChIKeyBRZUEOABSDUULY-UHFFFAOYSA-N
MW301.33 g/mol
LogP0.44
Rot. Bonds3

About 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide

4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide (PubChem CID 114811338) has the molecular formula C10H18F3N3O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide.

Molecular Properties

Compound Name4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
PubChem CID114811338
Molecular FormulaC10H18F3N3O2S
Molecular Weight301.33 g/mol
Exact Mass301.11
IUPAC Name4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
SMILESNC1CCCC2CN(S(=O)(=O)NCC(F)(F)F)CC12
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)6-15-19(17,18)16-4-7-2-1-3-9(14)8(7)5-16/h7-9,15H,1-6,14H2
InChIKeyBRZUEOABSDUULY-UHFFFAOYSA-N
XLogP0.44
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The IUPAC name of 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide (CID 114811338) is 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide.
What is the SMILES notation for 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The canonical SMILES for 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide is NC1CCCC2CN(S(=O)(=O)NCC(F)(F)F)CC12.
What is the InChIKey of 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The InChIKey is BRZUEOABSDUULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O2S/c11-10(12,13)6-15-19(17,18)16-4-7-2-1-3-9(14)8(7)5-16/h7-9,15H,1-6,14H2.
What are the key properties of 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide has a molecular weight of 301.33 g/mol, XLogP of 0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide is sourced from PubChem (CID 114811338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).