(3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine

C10H18F3N3O2S — CID 104977801

IUPAC(3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine
SMILESO=S(=O)(NCC(F)(F)F)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)6-15-19(17,18)16-9-2-1-7-4-14-5-8(7)3-9/h7-9,14-16H,1-6H2/t7-,8+,9?/m0/s1
InChIKeyKSJJCTCWYKFOKL-ZQTLJVIJSA-N
MW301.33 g/mol
LogP0.36
Rot. Bonds4

About (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine

(3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine (PubChem CID 104977801) has the molecular formula C10H18F3N3O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine.

Molecular Properties

Compound Name(3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine
PubChem CID104977801
Molecular FormulaC10H18F3N3O2S
Molecular Weight301.33 g/mol
Exact Mass301.11
IUPAC Name(3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine
SMILESO=S(=O)(NCC(F)(F)F)NC1CC[C@H]2CNC[C@H]2C1
InChIInChI=1S/C10H18F3N3O2S/c11-10(12,13)6-15-19(17,18)16-9-2-1-7-4-14-5-8(7)3-9/h7-9,14-16H,1-6H2/t7-,8+,9?/m0/s1
InChIKeyKSJJCTCWYKFOKL-ZQTLJVIJSA-N
XLogP0.36
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine?
The IUPAC name of (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine (CID 104977801) is (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine.
What is the SMILES notation for (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine?
The canonical SMILES for (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine is O=S(=O)(NCC(F)(F)F)NC1CC[C@H]2CNC[C@H]2C1.
What is the InChIKey of (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine?
The InChIKey is KSJJCTCWYKFOKL-ZQTLJVIJSA-N. The full InChI is InChI=1S/C10H18F3N3O2S/c11-10(12,13)6-15-19(17,18)16-9-2-1-7-4-14-5-8(7)3-9/h7-9,14-16H,1-6H2/t7-,8+,9?/m0/s1.
What are the key properties of (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine?
(3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine has a molecular weight of 301.33 g/mol, XLogP of 0.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-N-(2,2,2-trifluoroethylsulfamoyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-amine is sourced from PubChem (CID 104977801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).