4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane

C13H24FNO2S — CID 103983903

IUPAC4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane
SMILESCS(=O)(=O)C1CCCC(C2(F)CCCNCC2)C1
InChIInChI=1S/C13H24FNO2S/c1-18(16,17)12-5-2-4-11(10-12)13(14)6-3-8-15-9-7-13/h11-12,15H,2-10H2,1H3
InChIKeyZNDCFNHHUYJCOO-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.07
Rot. Bonds2

About 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane

4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane (PubChem CID 103983903) has the molecular formula C13H24FNO2S and a molecular weight of 277.40 g/mol. Its IUPAC name is 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane.

Molecular Properties

Compound Name4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane
PubChem CID103983903
Molecular FormulaC13H24FNO2S
Molecular Weight277.40 g/mol
Exact Mass277.15
IUPAC Name4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane
SMILESCS(=O)(=O)C1CCCC(C2(F)CCCNCC2)C1
InChIInChI=1S/C13H24FNO2S/c1-18(16,17)12-5-2-4-11(10-12)13(14)6-3-8-15-9-7-13/h11-12,15H,2-10H2,1H3
InChIKeyZNDCFNHHUYJCOO-UHFFFAOYSA-N
XLogP2.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
CID 66224834
2-Methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
CID 66229284
4-Methyl-8-(trifluoromethyl)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b][1,4]thiazepine 1,1-dioxide
CID 66234437
4-(Fluoromethyl)-1lambda6-thia-9-azaspiro[4.6]undecane 1,1-dioxide
CID 71306023
3,3,3-trifluoro-1-(3-methylsulfonylcyclohexyl)-N-propylpropan-1-amine
CID 80061844
N-ethyl-3,3,3-trifluoro-1-(3-methylsulfonylcyclohexyl)propan-1-amine
CID 80062024
N-ethyl-4,4,4-trifluoro-1-(3-methylsulfonylcyclohexyl)butan-1-amine
CID 80072074
4,4,4-trifluoro-1-(3-methylsulfonylcyclohexyl)-N-propylbutan-1-amine
CID 80077585
4-Fluoro-4-(methylsulfonylmethyl)azepane
CID 84677097
(4S,5S)-4-(Fluoromethyl)-1lambda~6~-thia-8-azaspiro[4.6]undecane-1,1-dione
CID 97112194
N-[2,2-difluoro-1-(3-methylsulfonylcyclohexyl)ethyl]propan-1-amine
CID 103516904
4-Fluoro-4-(2-methylsulfonylethyl)azepane
CID 103983799

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane?
The IUPAC name of 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane (CID 103983903) is 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane.
What is the SMILES notation for 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane?
The canonical SMILES for 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane is CS(=O)(=O)C1CCCC(C2(F)CCCNCC2)C1.
What is the InChIKey of 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane?
The InChIKey is ZNDCFNHHUYJCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24FNO2S/c1-18(16,17)12-5-2-4-11(10-12)13(14)6-3-8-15-9-7-13/h11-12,15H,2-10H2,1H3.
What are the key properties of 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane?
4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane has a molecular weight of 277.40 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-(3-methylsulfonylcyclohexyl)azepane is sourced from PubChem (CID 103983903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).