1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine

C13H25N3O2S — CID 166246128

IUPAC1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESO=S(=O)(N1CCCCCC1)N1CCC2CCNCC21
InChIInChI=1S/C13H25N3O2S/c17-19(18,15-8-3-1-2-4-9-15)16-10-6-12-5-7-14-11-13(12)16/h12-14H,1-11H2
InChIKeyLHEIECBSTBFUEV-UHFFFAOYSA-N
MW287.43 g/mol
LogP0.79
Rot. Bonds2

About 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine

1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine (PubChem CID 166246128) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
PubChem CID166246128
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine
SMILESO=S(=O)(N1CCCCCC1)N1CCC2CCNCC21
InChIInChI=1S/C13H25N3O2S/c17-19(18,15-8-3-1-2-4-9-15)16-10-6-12-5-7-14-11-13(12)16/h12-14H,1-11H2
InChIKeyLHEIECBSTBFUEV-UHFFFAOYSA-N
XLogP0.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The IUPAC name of 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine (CID 166246128) is 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine is O=S(=O)(N1CCCCCC1)N1CCC2CCNCC21.
What is the InChIKey of 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
The InChIKey is LHEIECBSTBFUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c17-19(18,15-8-3-1-2-4-9-15)16-10-6-12-5-7-14-11-13(12)16/h12-14H,1-11H2.
What are the key properties of 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine?
1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine has a molecular weight of 287.43 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridine is sourced from PubChem (CID 166246128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).