1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane

C12H23BrN2O2S — CID 80677173

IUPAC1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCCCC1CBr
InChIInChI=1S/C12H23BrN2O2S/c13-11-12-7-3-6-10-15(12)18(16,17)14-8-4-1-2-5-9-14/h12H,1-11H2
InChIKeyPCBINCQJRRMNGO-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.36
Rot. Bonds3

About 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane

1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane (PubChem CID 80677173) has the molecular formula C12H23BrN2O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane.

Molecular Properties

Compound Name1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane
PubChem CID80677173
Molecular FormulaC12H23BrN2O2S
Molecular Weight339.30 g/mol
Exact Mass338.07
IUPAC Name1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane
SMILESO=S(=O)(N1CCCCCC1)N1CCCCC1CBr
InChIInChI=1S/C12H23BrN2O2S/c13-11-12-7-3-6-10-15(12)18(16,17)14-8-4-1-2-5-9-14/h12H,1-11H2
InChIKeyPCBINCQJRRMNGO-UHFFFAOYSA-N
XLogP2.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 52.36
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

[1-(azepan-1-ylsulfonyl)piperidin-2-yl]methanamine;hydrochloride
CID 119969168
1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine
CID 80674653
[(2R)-1-pyrrolidin-1-ylsulfonylpyrrolidin-2-yl]methanol
CID 79028725
2-(bromomethyl)-1-(cyclopropylmethylsulfonyl)azepane
CID 116639693
N-[(1-piperidin-1-ylsulfonylpiperidin-2-yl)methyl]ethanamine
CID 63877744
1-(1-piperidin-1-ylsulfonylazepan-2-yl)propan-2-ol
CID 79560533
[1-(4-methylpiperidin-1-yl)sulfonylazepan-2-yl]methanol
CID 116636735
1-(1-piperidin-1-ylsulfonylpyrrolidin-2-yl)propan-2-one
CID 79546293
4-[(2R)-2-ethylpiperidin-1-yl]sulfonylmorpholine
CID 94018182
1-[2-(3-chloropropyl)pyrrolidin-1-yl]sulfonylpiperidine
CID 63400473
1-(1-piperidin-1-ylsulfonylpyrrolidin-2-yl)propan-2-ol
CID 79545984
2-methyl-1-piperidin-1-ylsulfonylpiperidine
CID 60723774

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane?
The IUPAC name of 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane (CID 80677173) is 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane.
What is the SMILES notation for 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane?
The canonical SMILES for 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane is O=S(=O)(N1CCCCCC1)N1CCCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane?
The InChIKey is PCBINCQJRRMNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O2S/c13-11-12-7-3-6-10-15(12)18(16,17)14-8-4-1-2-5-9-14/h12H,1-11H2.
What are the key properties of 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane?
1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane has a molecular weight of 339.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)piperidin-1-yl]sulfonylazepane is sourced from PubChem (CID 80677173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).