2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane

C13H17BrFNO2S — CID 116639734

IUPAC2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane
SMILESO=S(=O)(c1ccccc1F)N1CCCCCC1CBr
InChIInChI=1S/C13H17BrFNO2S/c14-10-11-6-2-1-5-9-16(11)19(17,18)13-8-4-3-7-12(13)15/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyHACDYPUEMRDZEK-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.15
Rot. Bonds3

About 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane

2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane (PubChem CID 116639734) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane
PubChem CID116639734
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC Name2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane
SMILESO=S(=O)(c1ccccc1F)N1CCCCCC1CBr
InChIInChI=1S/C13H17BrFNO2S/c14-10-11-6-2-1-5-9-16(11)19(17,18)13-8-4-3-7-12(13)15/h3-4,7-8,11H,1-2,5-6,9-10H2
InChIKeyHACDYPUEMRDZEK-UHFFFAOYSA-N
XLogP3.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.15
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

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1-[1-(2-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-2-one
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2-cyclohexyl-1-(2-fluorophenyl)sulfonylpyrrolidine
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2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
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2-(2-bromoethyl)-1-(2,5-difluorophenyl)sulfonylpiperidine
CID 80671795
(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
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5-[2-(bromomethyl)piperidin-1-yl]sulfonylisoquinoline
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[2-(2-ethylazepan-1-yl)sulfonylphenyl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane?
The IUPAC name of 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane (CID 116639734) is 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane.
What is the SMILES notation for 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane?
The canonical SMILES for 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane is O=S(=O)(c1ccccc1F)N1CCCCCC1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane?
The InChIKey is HACDYPUEMRDZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c14-10-11-6-2-1-5-9-16(11)19(17,18)13-8-4-3-7-12(13)15/h3-4,7-8,11H,1-2,5-6,9-10H2.
What are the key properties of 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane?
2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane has a molecular weight of 350.25 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2-fluorophenyl)sulfonylazepane is sourced from PubChem (CID 116639734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).