1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one

C17H25NO4S — CID 51096241

IUPAC1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-23(20,21)16-10-8-15(9-11-16)22-14-6-7-17(19)18-12-4-2-3-5-13-18/h8-11H,2-7,12-14H2,1H3
InChIKeyWMSOSJPEQXMYJK-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.65
Rot. Bonds6

About 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one

1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one (PubChem CID 51096241) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
PubChem CID51096241
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
SMILESCS(=O)(=O)c1ccc(OCCCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H25NO4S/c1-23(20,21)16-10-8-15(9-11-16)22-14-6-7-17(19)18-12-4-2-3-5-13-18/h8-11H,2-7,12-14H2,1H3
InChIKeyWMSOSJPEQXMYJK-UHFFFAOYSA-N
XLogP2.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(3R)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 94822355
(3R)-1-[4-(4-methylsulfonylphenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 125135098
4-(4-tert-butylphenoxy)-1-piperidin-1-ylbutan-1-one
CID 19173677
6-[4-(4-methylsulfonylphenoxy)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174479
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 119469736
1-(3-methylpiperazin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119580785
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one;hydrochloride
CID 119437669
1-[(2S,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124691614
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
methyl [4-(8-oxo-8-piperidin-1-yloctoxy)phenyl] carbonate
CID 18690350
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(4-methylsulfonylphenoxy)pentan-1-one;hydrochloride
CID 120807342
1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 122149188

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one (CID 51096241) is 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one is CS(=O)(=O)c1ccc(OCCCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one?
The InChIKey is WMSOSJPEQXMYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-23(20,21)16-10-8-15(9-11-16)22-14-6-7-17(19)18-12-4-2-3-5-13-18/h8-11H,2-7,12-14H2,1H3.
What are the key properties of 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one?
1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one has a molecular weight of 339.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one is sourced from PubChem (CID 51096241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).