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

C10H18F3N3O2S — CID 104978125

IUPAC(3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
SMILESNC1CC[C@@H]2CN(S(=O)(=O)NCC(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)6-15-19(17,18)16-4-7-1-2-9(14)3-8(7)5-16/h7-9,15H,1-6,14H2/t7-,8+,9?/m1/s1
InChIKeyLJUAOMOJIHXLAR-WGTSGOJVSA-N
MW301.33 g/mol
LogP0.44
Rot. Bonds3

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

(3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide (PubChem CID 104978125) has the molecular formula C10H18F3N3O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is (3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide.

Molecular Properties

Compound Name(3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
PubChem CID104978125
Molecular FormulaC10H18F3N3O2S
Molecular Weight301.33 g/mol
Exact Mass301.11
IUPAC Name(3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide
SMILESNC1CC[C@@H]2CN(S(=O)(=O)NCC(F)(F)F)C[C@@H]2C1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)6-15-19(17,18)16-4-7-1-2-9(14)3-8(7)5-16/h7-9,15H,1-6,14H2/t7-,8+,9?/m1/s1
InChIKeyLJUAOMOJIHXLAR-WGTSGOJVSA-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 (3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The IUPAC name of (3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide (CID 104978125) is (3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide.
What is the SMILES notation for (3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The canonical SMILES for (3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide is NC1CC[C@@H]2CN(S(=O)(=O)NCC(F)(F)F)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
The InChIKey is LJUAOMOJIHXLAR-WGTSGOJVSA-N. The full InChI is InChI=1S/C10H18F3N3O2S/c11-10(12,13)6-15-19(17,18)16-4-7-1-2-9(14)3-8(7)5-16/h7-9,15H,1-6,14H2/t7-,8+,9?/m1/s1.
What are the key properties of (3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide?
(3aR,7aS)-5-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 (3aR,7aS)-5-amino-N-(2,2,2-trifluoroethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-sulfonamide is sourced from PubChem (CID 104978125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).