1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine

C12H23BrN2O2S — CID 80674653

IUPAC1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine
SMILESO=S(=O)(N1CCCCC1)N1CCCC1CCCBr
InChIInChI=1S/C12H23BrN2O2S/c13-8-4-6-12-7-5-11-15(12)18(16,17)14-9-2-1-3-10-14/h12H,1-11H2
InChIKeyFVMXCCRZMFUKGU-UHFFFAOYSA-N
MW339.30 g/mol
LogP2.36
Rot. Bonds5

About 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine

1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine (PubChem CID 80674653) has the molecular formula C12H23BrN2O2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine
PubChem CID80674653
Molecular FormulaC12H23BrN2O2S
Molecular Weight339.30 g/mol
Exact Mass338.07
IUPAC Name1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine
SMILESO=S(=O)(N1CCCCC1)N1CCCC1CCCBr
InChIInChI=1S/C12H23BrN2O2S/c13-8-4-6-12-7-5-11-15(12)18(16,17)14-9-2-1-3-10-14/h12H,1-11H2
InChIKeyFVMXCCRZMFUKGU-UHFFFAOYSA-N
XLogP2.36
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine?
The IUPAC name of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine (CID 80674653) is 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine.
What is the SMILES notation for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine?
The canonical SMILES for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine is O=S(=O)(N1CCCCC1)N1CCCC1CCCBr.
What is the InChIKey of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine?
The InChIKey is FVMXCCRZMFUKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O2S/c13-8-4-6-12-7-5-11-15(12)18(16,17)14-9-2-1-3-10-14/h12H,1-11H2.
What are the key properties of 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine?
1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine has a molecular weight of 339.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine is sourced from PubChem (CID 80674653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).