3-bromo-1-(2-ethoxyethylsulfonyl)piperidine

C9H18BrNO3S — CID 80677126

IUPAC3-bromo-1-(2-ethoxyethylsulfonyl)piperidine
SMILESCCOCCS(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C9H18BrNO3S/c1-2-14-6-7-15(12,13)11-5-3-4-9(10)8-11/h9H,2-8H2,1H3
InChIKeyQNUYYOUUPBVDID-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.21
Rot. Bonds5

About 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine

3-bromo-1-(2-ethoxyethylsulfonyl)piperidine (PubChem CID 80677126) has the molecular formula C9H18BrNO3S and a molecular weight of 300.22 g/mol. Its IUPAC name is 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine.

Molecular Properties

Compound Name3-bromo-1-(2-ethoxyethylsulfonyl)piperidine
PubChem CID80677126
Molecular FormulaC9H18BrNO3S
Molecular Weight300.22 g/mol
Exact Mass299.02
IUPAC Name3-bromo-1-(2-ethoxyethylsulfonyl)piperidine
SMILESCCOCCS(=O)(=O)N1CCCC(Br)C1
InChIInChI=1S/C9H18BrNO3S/c1-2-14-6-7-15(12,13)11-5-3-4-9(10)8-11/h9H,2-8H2,1H3
InChIKeyQNUYYOUUPBVDID-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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Related Compounds

3-bromo-1-(2-methoxyethylsulfonyl)piperidine
CID 80675894
4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine
CID 114683697
N-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methyl]ethanamine
CID 55258778
1-(2-ethoxyethylsulfonyl)-3-[(sulfamoylamino)methyl]piperidine
CID 63246538
1-(2-ethoxyethylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300302
3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
CID 82842490
2-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813727
1-[1-(2-ethoxyethylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627567
(3R)-1-(2-ethoxyethylsulfonyl)-3-methylpiperazine
CID 104975175
N-(2-aminoethyl)-1-(2-ethoxyethylsulfonyl)piperidine-3-carboxamide
CID 63253090
1-(2-ethoxyethylsulfonyl)piperidin-4-amine;hydrochloride
CID 119959080
3-bromo-1-(oxolan-2-ylmethylsulfonyl)piperidine
CID 80677029

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine?
The IUPAC name of 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine (CID 80677126) is 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine.
What is the SMILES notation for 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine?
The canonical SMILES for 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine is CCOCCS(=O)(=O)N1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine?
The InChIKey is QNUYYOUUPBVDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO3S/c1-2-14-6-7-15(12,13)11-5-3-4-9(10)8-11/h9H,2-8H2,1H3.
What are the key properties of 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine?
3-bromo-1-(2-ethoxyethylsulfonyl)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 3-bromo-1-(2-ethoxyethylsulfonyl)piperidine is sourced from PubChem (CID 80677126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).