(3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C10H20N2O4S2 — CID 82843054

IUPAC(3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCS(=O)(=O)CS(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C10H20N2O4S2/c1-17(13,14)7-18(15,16)12-5-8-2-3-10(11)4-9(8)6-12/h8-10H,2-7,11H2,1H3/t8-,9+,10?/m1/s1
InChIKeyDSRAPDHDTWNKMO-ZDGBYWQASA-N
MW296.41 g/mol
LogP-0.62
Rot. Bonds3

About (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 82843054) has the molecular formula C10H20N2O4S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID82843054
Molecular FormulaC10H20N2O4S2
Molecular Weight296.41 g/mol
Exact Mass296.09
IUPAC Name(3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESCS(=O)(=O)CS(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1
InChIInChI=1S/C10H20N2O4S2/c1-17(13,14)7-18(15,16)12-5-8-2-3-10(11)4-9(8)6-12/h8-10H,2-7,11H2,1H3/t8-,9+,10?/m1/s1
InChIKeyDSRAPDHDTWNKMO-ZDGBYWQASA-N
XLogP-0.62
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 82843054) is (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is CS(=O)(=O)CS(=O)(=O)N1C[C@H]2CCC(N)C[C@H]2C1.
What is the InChIKey of (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is DSRAPDHDTWNKMO-ZDGBYWQASA-N. The full InChI is InChI=1S/C10H20N2O4S2/c1-17(13,14)7-18(15,16)12-5-8-2-3-10(11)4-9(8)6-12/h8-10H,2-7,11H2,1H3/t8-,9+,10?/m1/s1.
What are the key properties of (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 296.41 g/mol, XLogP of -0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 82843054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).