2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane

C14H19ClFNO2S — CID 116639765

IUPAC2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCCCC1CCl
InChIInChI=1S/C14H19ClFNO2S/c1-11-6-7-12(16)9-14(11)20(18,19)17-8-4-2-3-5-13(17)10-15/h6-7,9,13H,2-5,8,10H2,1H3
InChIKeyZIOAMLLGYZIRIY-UHFFFAOYSA-N
MW319.83 g/mol
LogP3.31
Rot. Bonds3

About 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane

2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane (PubChem CID 116639765) has the molecular formula C14H19ClFNO2S and a molecular weight of 319.83 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
PubChem CID116639765
Molecular FormulaC14H19ClFNO2S
Molecular Weight319.83 g/mol
Exact Mass319.08
IUPAC Name2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCCCCC1CCl
InChIInChI=1S/C14H19ClFNO2S/c1-11-6-7-12(16)9-14(11)20(18,19)17-8-4-2-3-5-13(17)10-15/h6-7,9,13H,2-5,8,10H2,1H3
InChIKeyZIOAMLLGYZIRIY-UHFFFAOYSA-N
XLogP3.31
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane
CID 116639751
2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylpyrrolidine
CID 63397513
2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane
CID 116639743
3-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-amine
CID 63767384
2-(2-chloroethyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine
CID 63397489
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037
2-(2-chloroethyl)-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 63397673
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
CID 80671795
4-fluoro-2-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83052783
3-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine
CID 63397617
[1-(2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969239

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane?
The IUPAC name of 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane (CID 116639765) is 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane.
What is the SMILES notation for 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane?
The canonical SMILES for 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane is Cc1ccc(F)cc1S(=O)(=O)N1CCCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane?
The InChIKey is ZIOAMLLGYZIRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2S/c1-11-6-7-12(16)9-14(11)20(18,19)17-8-4-2-3-5-13(17)10-15/h6-7,9,13H,2-5,8,10H2,1H3.
What are the key properties of 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane?
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane has a molecular weight of 319.83 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane is sourced from PubChem (CID 116639765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).