4-bromo-1-(3-methoxypropylsulfonyl)piperidine

C9H18BrNO3S — CID 75539660

IUPAC4-bromo-1-(3-methoxypropylsulfonyl)piperidine
SMILESCOCCCS(=O)(=O)N1CCC(Br)CC1
InChIInChI=1S/C9H18BrNO3S/c1-14-7-2-8-15(12,13)11-5-3-9(10)4-6-11/h9H,2-8H2,1H3
InChIKeyNVACCPOIGNCPAV-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.21
Rot. Bonds5

About 4-bromo-1-(3-methoxypropylsulfonyl)piperidine

4-bromo-1-(3-methoxypropylsulfonyl)piperidine (PubChem CID 75539660) has the molecular formula C9H18BrNO3S and a molecular weight of 300.22 g/mol. Its IUPAC name is 4-bromo-1-(3-methoxypropylsulfonyl)piperidine.

Molecular Properties

Compound Name4-bromo-1-(3-methoxypropylsulfonyl)piperidine
PubChem CID75539660
Molecular FormulaC9H18BrNO3S
Molecular Weight300.22 g/mol
Exact Mass299.02
IUPAC Name4-bromo-1-(3-methoxypropylsulfonyl)piperidine
SMILESCOCCCS(=O)(=O)N1CCC(Br)CC1
InChIInChI=1S/C9H18BrNO3S/c1-14-7-2-8-15(12,13)11-5-3-9(10)4-6-11/h9H,2-8H2,1H3
InChIKeyNVACCPOIGNCPAV-UHFFFAOYSA-N
XLogP1.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-methoxypropylsulfonyl)piperidine?
The IUPAC name of 4-bromo-1-(3-methoxypropylsulfonyl)piperidine (CID 75539660) is 4-bromo-1-(3-methoxypropylsulfonyl)piperidine.
What is the SMILES notation for 4-bromo-1-(3-methoxypropylsulfonyl)piperidine?
The canonical SMILES for 4-bromo-1-(3-methoxypropylsulfonyl)piperidine is COCCCS(=O)(=O)N1CCC(Br)CC1.
What is the InChIKey of 4-bromo-1-(3-methoxypropylsulfonyl)piperidine?
The InChIKey is NVACCPOIGNCPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO3S/c1-14-7-2-8-15(12,13)11-5-3-9(10)4-6-11/h9H,2-8H2,1H3.
What are the key properties of 4-bromo-1-(3-methoxypropylsulfonyl)piperidine?
4-bromo-1-(3-methoxypropylsulfonyl)piperidine has a molecular weight of 300.22 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-methoxypropylsulfonyl)piperidine is sourced from PubChem (CID 75539660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).