4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane

C11H22FNO2S — CID 106735967

IUPAC4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane
SMILESCC(C)S(=O)(=O)CCC1(F)CCCNCC1
InChIInChI=1S/C11H22FNO2S/c1-10(2)16(14,15)9-6-11(12)4-3-7-13-8-5-11/h10,13H,3-9H2,1-2H3
InChIKeyNEPXJCZWFRBIPQ-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.68
Rot. Bonds4

About 4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane

4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane (PubChem CID 106735967) has the molecular formula C11H22FNO2S and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane
PubChem CID106735967
Molecular FormulaC11H22FNO2S
Molecular Weight251.37 g/mol
Exact Mass251.14
IUPAC Name4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane
SMILESCC(C)S(=O)(=O)CCC1(F)CCCNCC1
InChIInChI=1S/C11H22FNO2S/c1-10(2)16(14,15)9-6-11(12)4-3-7-13-8-5-11/h10,13H,3-9H2,1-2H3
InChIKeyNEPXJCZWFRBIPQ-UHFFFAOYSA-N
XLogP1.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-propan-2-ylsulfonylethyl)azepane?
The IUPAC name of 4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane (CID 106735967) is 4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane.
What is the SMILES notation for 4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane?
The canonical SMILES for 4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane is CC(C)S(=O)(=O)CCC1(F)CCCNCC1.
What is the InChIKey of 4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane?
The InChIKey is NEPXJCZWFRBIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FNO2S/c1-10(2)16(14,15)9-6-11(12)4-3-7-13-8-5-11/h10,13H,3-9H2,1-2H3.
What are the key properties of 4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane?
4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane has a molecular weight of 251.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(2-propan-2-ylsulfonylethyl)azepane is sourced from PubChem (CID 106735967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).