3-(4-fluorophenyl)-1-methylsulfonylazepane

C13H18FNO2S — CID 73167792

IUPAC3-(4-fluorophenyl)-1-methylsulfonylazepane
SMILESCS(=O)(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C13H18FNO2S/c1-18(16,17)15-9-3-2-4-12(10-15)11-5-7-13(14)8-6-11/h5-8,12H,2-4,9-10H2,1H3
InChIKeyZIPINZWMIIXTIZ-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.35
Rot. Bonds2

About 3-(4-fluorophenyl)-1-methylsulfonylazepane

3-(4-fluorophenyl)-1-methylsulfonylazepane (PubChem CID 73167792) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-methylsulfonylazepane.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-methylsulfonylazepane
PubChem CID73167792
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC Name3-(4-fluorophenyl)-1-methylsulfonylazepane
SMILESCS(=O)(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C13H18FNO2S/c1-18(16,17)15-9-3-2-4-12(10-15)11-5-7-13(14)8-6-11/h5-8,12H,2-4,9-10H2,1H3
InChIKeyZIPINZWMIIXTIZ-UHFFFAOYSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(4-fluorophenyl)-1-methylsulfonylazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-methylsulfonylazepane?
The IUPAC name of 3-(4-fluorophenyl)-1-methylsulfonylazepane (CID 73167792) is 3-(4-fluorophenyl)-1-methylsulfonylazepane.
What is the SMILES notation for 3-(4-fluorophenyl)-1-methylsulfonylazepane?
The canonical SMILES for 3-(4-fluorophenyl)-1-methylsulfonylazepane is CS(=O)(=O)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-methylsulfonylazepane?
The InChIKey is ZIPINZWMIIXTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-18(16,17)15-9-3-2-4-12(10-15)11-5-7-13(14)8-6-11/h5-8,12H,2-4,9-10H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-methylsulfonylazepane?
3-(4-fluorophenyl)-1-methylsulfonylazepane has a molecular weight of 271.36 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-methylsulfonylazepane is sourced from PubChem (CID 73167792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).