2-methyl-2-(3-methylsulfonylpropyl)azepane

C11H23NO2S — CID 79119216

IUPAC2-methyl-2-(3-methylsulfonylpropyl)azepane
SMILESCC1(CCCS(C)(=O)=O)CCCCCN1
InChIInChI=1S/C11H23NO2S/c1-11(7-4-3-5-9-12-11)8-6-10-15(2,13)14/h12H,3-10H2,1-2H3
InChIKeyAWDQRMDFAGFCET-UHFFFAOYSA-N
MW233.38 g/mol
LogP1.73
Rot. Bonds4

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

2-methyl-2-(3-methylsulfonylpropyl)azepane (PubChem CID 79119216) has the molecular formula C11H23NO2S and a molecular weight of 233.38 g/mol. Its IUPAC name is 2-methyl-2-(3-methylsulfonylpropyl)azepane.

Molecular Properties

Compound Name2-methyl-2-(3-methylsulfonylpropyl)azepane
PubChem CID79119216
Molecular FormulaC11H23NO2S
Molecular Weight233.38 g/mol
Exact Mass233.14
IUPAC Name2-methyl-2-(3-methylsulfonylpropyl)azepane
SMILESCC1(CCCS(C)(=O)=O)CCCCCN1
InChIInChI=1S/C11H23NO2S/c1-11(7-4-3-5-9-12-11)8-6-10-15(2,13)14/h12H,3-10H2,1-2H3
InChIKeyAWDQRMDFAGFCET-UHFFFAOYSA-N
XLogP1.73
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3-methylsulfonylpropyl)azepane?
The IUPAC name of 2-methyl-2-(3-methylsulfonylpropyl)azepane (CID 79119216) is 2-methyl-2-(3-methylsulfonylpropyl)azepane.
What is the SMILES notation for 2-methyl-2-(3-methylsulfonylpropyl)azepane?
The canonical SMILES for 2-methyl-2-(3-methylsulfonylpropyl)azepane is CC1(CCCS(C)(=O)=O)CCCCCN1.
What is the InChIKey of 2-methyl-2-(3-methylsulfonylpropyl)azepane?
The InChIKey is AWDQRMDFAGFCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2S/c1-11(7-4-3-5-9-12-11)8-6-10-15(2,13)14/h12H,3-10H2,1-2H3.
What are the key properties of 2-methyl-2-(3-methylsulfonylpropyl)azepane?
2-methyl-2-(3-methylsulfonylpropyl)azepane has a molecular weight of 233.38 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3-methylsulfonylpropyl)azepane is sourced from PubChem (CID 79119216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).