4-(3-ethylsulfonylpropyl)-4-fluoroazepane

C11H22FNO2S — CID 103984016

IUPAC4-(3-ethylsulfonylpropyl)-4-fluoroazepane
SMILESCCS(=O)(=O)CCCC1(F)CCCNCC1
InChIInChI=1S/C11H22FNO2S/c1-2-16(14,15)10-4-6-11(12)5-3-8-13-9-7-11/h13H,2-10H2,1H3
InChIKeyHFZGFDKQVFZTHZ-UHFFFAOYSA-N
MW251.37 g/mol
LogP1.68
Rot. Bonds5

About 4-(3-ethylsulfonylpropyl)-4-fluoroazepane

4-(3-ethylsulfonylpropyl)-4-fluoroazepane (PubChem CID 103984016) has the molecular formula C11H22FNO2S and a molecular weight of 251.37 g/mol. Its IUPAC name is 4-(3-ethylsulfonylpropyl)-4-fluoroazepane.

Molecular Properties

Compound Name4-(3-ethylsulfonylpropyl)-4-fluoroazepane
PubChem CID103984016
Molecular FormulaC11H22FNO2S
Molecular Weight251.37 g/mol
Exact Mass251.14
IUPAC Name4-(3-ethylsulfonylpropyl)-4-fluoroazepane
SMILESCCS(=O)(=O)CCCC1(F)CCCNCC1
InChIInChI=1S/C11H22FNO2S/c1-2-16(14,15)10-4-6-11(12)5-3-8-13-9-7-11/h13H,2-10H2,1H3
InChIKeyHFZGFDKQVFZTHZ-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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Related Compounds

5Lambda6-thia-8-azaspiro[3.6]decane-5,5-dione
CID 121553371
3-[1-(azepan-4-yl)ethylsulfonyl]-1,1,2,2,3,3-hexafluoro-N-(trifluoromethylsulfonyl)propane-1-sulfonamide
CID 123826652
4-[1-[1,1,2,2,3,3-Hexafluoro-3-[3-(trifluoromethylsulfonyl)butylsulfonyl]propyl]sulfonylethyl]azepane
CID 123923134
4-(4-fluoro-4-methylcyclohexyl)sulfonyl-N-methylbutan-1-amine
CID 144300293
4-(Difluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71305913
4-(Fluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71306023
4-Fluoro-4-(methylsulfonylmethyl)azepane
CID 84677097
(4S,5S)-4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.6]undecane-1,1-dione
CID 97112194
4-Fluoro-4-(2-methylsulfonylethyl)azepane
CID 103983799
4-Fluoro-4-(3-methylsulfonylcyclohexyl)azepane
CID 103983903
4-Fluoro-4-(3-methylsulfonylpropyl)azepane
CID 103983944
3-(1,1-dioxothiolan-3-yl)-3-fluoro-N-methylpropan-1-amine
CID 105463175

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylsulfonylpropyl)-4-fluoroazepane?
The IUPAC name of 4-(3-ethylsulfonylpropyl)-4-fluoroazepane (CID 103984016) is 4-(3-ethylsulfonylpropyl)-4-fluoroazepane.
What is the SMILES notation for 4-(3-ethylsulfonylpropyl)-4-fluoroazepane?
The canonical SMILES for 4-(3-ethylsulfonylpropyl)-4-fluoroazepane is CCS(=O)(=O)CCCC1(F)CCCNCC1.
What is the InChIKey of 4-(3-ethylsulfonylpropyl)-4-fluoroazepane?
The InChIKey is HFZGFDKQVFZTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FNO2S/c1-2-16(14,15)10-4-6-11(12)5-3-8-13-9-7-11/h13H,2-10H2,1H3.
What are the key properties of 4-(3-ethylsulfonylpropyl)-4-fluoroazepane?
4-(3-ethylsulfonylpropyl)-4-fluoroazepane 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-(3-ethylsulfonylpropyl)-4-fluoroazepane is sourced from PubChem (CID 103984016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).