2-ethyl-2-(3-methylsulfonylpropyl)azepane

C12H25NO2S — CID 79117199

IUPAC2-ethyl-2-(3-methylsulfonylpropyl)azepane
SMILESCCC1(CCCS(C)(=O)=O)CCCCCN1
InChIInChI=1S/C12H25NO2S/c1-3-12(8-5-4-6-10-13-12)9-7-11-16(2,14)15/h13H,3-11H2,1-2H3
InChIKeyGFHXHPXHRRXNQX-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.12
Rot. Bonds5

About 2-ethyl-2-(3-methylsulfonylpropyl)azepane

2-ethyl-2-(3-methylsulfonylpropyl)azepane (PubChem CID 79117199) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-ethyl-2-(3-methylsulfonylpropyl)azepane.

Molecular Properties

Compound Name2-ethyl-2-(3-methylsulfonylpropyl)azepane
PubChem CID79117199
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-ethyl-2-(3-methylsulfonylpropyl)azepane
SMILESCCC1(CCCS(C)(=O)=O)CCCCCN1
InChIInChI=1S/C12H25NO2S/c1-3-12(8-5-4-6-10-13-12)9-7-11-16(2,14)15/h13H,3-11H2,1-2H3
InChIKeyGFHXHPXHRRXNQX-UHFFFAOYSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-methylsulfonylpropyl)azepane?
The IUPAC name of 2-ethyl-2-(3-methylsulfonylpropyl)azepane (CID 79117199) is 2-ethyl-2-(3-methylsulfonylpropyl)azepane.
What is the SMILES notation for 2-ethyl-2-(3-methylsulfonylpropyl)azepane?
The canonical SMILES for 2-ethyl-2-(3-methylsulfonylpropyl)azepane is CCC1(CCCS(C)(=O)=O)CCCCCN1.
What is the InChIKey of 2-ethyl-2-(3-methylsulfonylpropyl)azepane?
The InChIKey is GFHXHPXHRRXNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-12(8-5-4-6-10-13-12)9-7-11-16(2,14)15/h13H,3-11H2,1-2H3.
What are the key properties of 2-ethyl-2-(3-methylsulfonylpropyl)azepane?
2-ethyl-2-(3-methylsulfonylpropyl)azepane has a molecular weight of 247.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-methylsulfonylpropyl)azepane is sourced from PubChem (CID 79117199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).