(3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

C13H18FN3O2S — CID 103302388

IUPAC(3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(S(=O)(=O)c3ncccc3F)C[C@@H]2C1
InChIInChI=1S/C13H18FN3O2S/c14-12-2-1-5-16-13(12)20(18,19)17-7-9-3-4-11(15)6-10(9)8-17/h1-2,5,9-11H,3-4,6-8,15H2/t9-,10+,11?/m1/s1
InChIKeyFMCVYNWMUCCLPU-JKIOLJMWSA-N
MW299.37 g/mol
LogP0.97
Rot. Bonds2

About (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine

(3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (PubChem CID 103302388) has the molecular formula C13H18FN3O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.

Molecular Properties

Compound Name(3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
PubChem CID103302388
Molecular FormulaC13H18FN3O2S
Molecular Weight299.37 g/mol
Exact Mass299.11
IUPAC Name(3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
SMILESNC1CC[C@@H]2CN(S(=O)(=O)c3ncccc3F)C[C@@H]2C1
InChIInChI=1S/C13H18FN3O2S/c14-12-2-1-5-16-13(12)20(18,19)17-7-9-3-4-11(15)6-10(9)8-17/h1-2,5,9-11H,3-4,6-8,15H2/t9-,10+,11?/m1/s1
InChIKeyFMCVYNWMUCCLPU-JKIOLJMWSA-N
XLogP0.97
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The IUPAC name of (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine (CID 103302388) is (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine.
What is the SMILES notation for (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The canonical SMILES for (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is NC1CC[C@@H]2CN(S(=O)(=O)c3ncccc3F)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
The InChIKey is FMCVYNWMUCCLPU-JKIOLJMWSA-N. The full InChI is InChI=1S/C13H18FN3O2S/c14-12-2-1-5-16-13(12)20(18,19)17-7-9-3-4-11(15)6-10(9)8-17/h1-2,5,9-11H,3-4,6-8,15H2/t9-,10+,11?/m1/s1.
What are the key properties of (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine?
(3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine has a molecular weight of 299.37 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-2-[(3-fluoro-2-pyridinyl)sulfonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine is sourced from PubChem (CID 103302388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).