4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine

C10H20BrNO3S — CID 114683697

IUPAC4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine
SMILESCCOCCS(=O)(=O)N1CCC(Br)C(C)C1
InChIInChI=1S/C10H20BrNO3S/c1-3-15-6-7-16(13,14)12-5-4-10(11)9(2)8-12/h9-10H,3-8H2,1-2H3
InChIKeyBZBDINGKXZKJRS-UHFFFAOYSA-N
MW314.25 g/mol
LogP1.46
Rot. Bonds5

About 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine

4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine (PubChem CID 114683697) has the molecular formula C10H20BrNO3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine.

Molecular Properties

Compound Name4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine
PubChem CID114683697
Molecular FormulaC10H20BrNO3S
Molecular Weight314.25 g/mol
Exact Mass313.03
IUPAC Name4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine
SMILESCCOCCS(=O)(=O)N1CCC(Br)C(C)C1
InChIInChI=1S/C10H20BrNO3S/c1-3-15-6-7-16(13,14)12-5-4-10(11)9(2)8-12/h9-10H,3-8H2,1-2H3
InChIKeyBZBDINGKXZKJRS-UHFFFAOYSA-N
XLogP1.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 51.46
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-ethoxyethylsulfonyl)piperidine
CID 80677126
1-(2-ethoxyethylsulfonyl)-N-methylpyrrolidin-3-amine
CID 115300302
1-[1-(2-ethoxyethylsulfonyl)pyrrolidin-3-yl]ethanol
CID 112627567
4-bromo-3-methyl-1-(methylsulfonylmethylsulfonyl)piperidine
CID 114683761
(3R)-1-(2-ethoxyethylsulfonyl)-3-methylpiperazine
CID 104975175
1-(2-ethoxyethylsulfonyl)-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585422
1-(2-ethoxyethylsulfonyl)piperidin-4-amine;hydrochloride
CID 119959080
4-bromo-1-(2,2-dimethylpropylsulfonyl)-3-methylpiperidine
CID 114683775
N-[[1-(2-ethoxyethylsulfonyl)piperidin-3-yl]methyl]ethanamine
CID 55258778
4-bromo-3-methyl-1-propan-2-ylsulfonylpiperidine
CID 114683726
[1-(2-ethoxyethylsulfonyl)-3-methylpyrrolidin-2-yl]methanol
CID 102786449
1-(2-ethoxyethylsulfonyl)-3-[(sulfamoylamino)methyl]piperidine
CID 63246538

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine?
The IUPAC name of 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine (CID 114683697) is 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine.
What is the SMILES notation for 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine?
The canonical SMILES for 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine is CCOCCS(=O)(=O)N1CCC(Br)C(C)C1.
What is the InChIKey of 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine?
The InChIKey is BZBDINGKXZKJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO3S/c1-3-15-6-7-16(13,14)12-5-4-10(11)9(2)8-12/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine?
4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine has a molecular weight of 314.25 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-ethoxyethylsulfonyl)-3-methylpiperidine is sourced from PubChem (CID 114683697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).