2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane

C13H16ClF2NO2S — CID 116639751

IUPAC2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCCCCC1CCl
InChIInChI=1S/C13H16ClF2NO2S/c14-9-11-4-2-1-3-7-17(11)20(18,19)13-8-10(15)5-6-12(13)16/h5-6,8,11H,1-4,7,9H2
InChIKeyPCDLAFNAGYZXME-UHFFFAOYSA-N
MW323.79 g/mol
LogP3.14
Rot. Bonds3

About 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane

2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane (PubChem CID 116639751) has the molecular formula C13H16ClF2NO2S and a molecular weight of 323.79 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane
PubChem CID116639751
Molecular FormulaC13H16ClF2NO2S
Molecular Weight323.79 g/mol
Exact Mass323.06
IUPAC Name2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane
SMILESO=S(=O)(c1cc(F)ccc1F)N1CCCCCC1CCl
InChIInChI=1S/C13H16ClF2NO2S/c14-9-11-4-2-1-3-7-17(11)20(18,19)13-8-10(15)5-6-12(13)16/h5-6,8,11H,1-4,7,9H2
InChIKeyPCDLAFNAGYZXME-UHFFFAOYSA-N
XLogP3.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane 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

2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylpyrrolidine
CID 63397513
2-(chloromethyl)-1-(5-fluoro-2-methylphenyl)sulfonylazepane
CID 116639765
2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
CID 80671795
2-[1-(2,5-difluorophenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61010119
2-(2-chloroethyl)-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 63397673
2-[[1-(2,5-difluorophenyl)sulfonylpyrrolidin-2-yl]methyl]triazole
CID 126852616
[1-(2,4-difluorophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969239
2-(chloromethyl)-1-(2,4-dimethylphenyl)sulfonylazepane
CID 116639743
4-fluoro-2-(2-propylpiperidin-1-yl)sulfonylaniline
CID 83052783
2-[(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 95632899
1-(2-bromophenyl)sulfonyl-2-(chloromethyl)piperidine
CID 63396570
[1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidin-2-yl]methanamine
CID 115752536

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane?
The IUPAC name of 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane (CID 116639751) is 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane.
What is the SMILES notation for 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane?
The canonical SMILES for 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane is O=S(=O)(c1cc(F)ccc1F)N1CCCCCC1CCl.
What is the InChIKey of 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane?
The InChIKey is PCDLAFNAGYZXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2S/c14-9-11-4-2-1-3-7-17(11)20(18,19)13-8-10(15)5-6-12(13)16/h5-6,8,11H,1-4,7,9H2.
What are the key properties of 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane?
2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane has a molecular weight of 323.79 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(2,5-difluorophenyl)sulfonylazepane is sourced from PubChem (CID 116639751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).