3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine

C13H26BrNO2S — CID 79622466

IUPAC3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine
SMILESCC(C)(C)C(Br)CCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H26BrNO2S/c1-13(2,3)12(14)8-7-11-6-5-9-15(10-11)18(4,16)17/h11-12H,5-10H2,1-4H3
InChIKeyASWOYFNZLAIUOM-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.25
Rot. Bonds4

About 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine

3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine (PubChem CID 79622466) has the molecular formula C13H26BrNO2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine
PubChem CID79622466
Molecular FormulaC13H26BrNO2S
Molecular Weight340.33 g/mol
Exact Mass339.09
IUPAC Name3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine
SMILESCC(C)(C)C(Br)CCC1CCCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H26BrNO2S/c1-13(2,3)12(14)8-7-11-6-5-9-15(10-11)18(4,16)17/h11-12H,5-10H2,1-4H3
InChIKeyASWOYFNZLAIUOM-UHFFFAOYSA-N
XLogP3.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.25
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

3-(2,2-dimethylpropyl)-1-methylsulfonylpiperidine
CID 59148098
3-(4-bromohexyl)-1-methylsulfonylpiperidine
CID 79622835
2-methyl-N-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]propan-2-amine
CID 79612453
3-(4-chlorobutyl)-1-methylsulfonylpiperidine
CID 79622058
N-[2-(1-methylsulfonylpiperidin-3-yl)ethyl]cyclopropanamine
CID 79612688
4,5,5-trimethyl-1-(1-methylsulfonylpiperidin-3-yl)hexan-2-one
CID 115784270
1-methoxy-N-methyl-4-(1-methylsulfonylpiperidin-3-yl)butan-2-amine
CID 79609763
3-amino-3-methyl-1-(1-methylsulfonylpiperidin-3-yl)butan-2-one
CID 116560110
3-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]pentan-3-amine
CID 103746760
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838284
1-(1-methylsulfonylpiperidin-3-yl)heptan-4-one
CID 79622826
2-hydroxy-2-methyl-3-(1-methylsulfonylpiperidin-3-yl)propanal
CID 79612929

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine?
The IUPAC name of 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine (CID 79622466) is 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine?
The canonical SMILES for 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine is CC(C)(C)C(Br)CCC1CCCN(S(C)(=O)=O)C1.
What is the InChIKey of 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine?
The InChIKey is ASWOYFNZLAIUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26BrNO2S/c1-13(2,3)12(14)8-7-11-6-5-9-15(10-11)18(4,16)17/h11-12H,5-10H2,1-4H3.
What are the key properties of 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine?
3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine has a molecular weight of 340.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4,4-dimethylpentyl)-1-methylsulfonylpiperidine is sourced from PubChem (CID 79622466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).