4-fluoro-4-(2-propylsulfonylethyl)azepane

C11H22FNO2S — CID 106735964

IUPAC4-fluoro-4-(2-propylsulfonylethyl)azepane
SMILESCCCS(=O)(=O)CCC1(F)CCCNCC1
InChIInChI=1S/C11H22FNO2S/c1-2-9-16(14,15)10-6-11(12)4-3-7-13-8-5-11/h13H,2-10H2,1H3
InChIKeyUYLPVTDMICROER-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.68
Rot. Bonds5

About 4-fluoro-4-(2-propylsulfonylethyl)azepane

4-fluoro-4-(2-propylsulfonylethyl)azepane (PubChem CID 106735964) has the molecular formula C11H22FNO2S and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-fluoro-4-(2-propylsulfonylethyl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(2-propylsulfonylethyl)azepane
PubChem CID106735964
Molecular FormulaC11H22FNO2S
Molecular Weight251.37 g/mol
Exact Mass251.14
IUPAC Name4-fluoro-4-(2-propylsulfonylethyl)azepane
SMILESCCCS(=O)(=O)CCC1(F)CCCNCC1
InChIInChI=1S/C11H22FNO2S/c1-2-9-16(14,15)10-6-11(12)4-3-7-13-8-5-11/h13H,2-10H2,1H3
InChIKeyUYLPVTDMICROER-UHFFFAOYSA-N
XLogP1.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(2-propylsulfonylethyl)azepane?
The IUPAC name of 4-fluoro-4-(2-propylsulfonylethyl)azepane (CID 106735964) is 4-fluoro-4-(2-propylsulfonylethyl)azepane.
What is the SMILES notation for 4-fluoro-4-(2-propylsulfonylethyl)azepane?
The canonical SMILES for 4-fluoro-4-(2-propylsulfonylethyl)azepane is CCCS(=O)(=O)CCC1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-(2-propylsulfonylethyl)azepane?
The InChIKey is UYLPVTDMICROER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FNO2S/c1-2-9-16(14,15)10-6-11(12)4-3-7-13-8-5-11/h13H,2-10H2,1H3.
What are the key properties of 4-fluoro-4-(2-propylsulfonylethyl)azepane?
4-fluoro-4-(2-propylsulfonylethyl)azepane has a molecular weight of 251.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(2-propylsulfonylethyl)azepane is sourced from PubChem (CID 106735964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).