3-bromo-1-piperidin-1-ylsulfonylpiperidine

C10H19BrN2O2S — CID 80676576

IUPAC3-bromo-1-piperidin-1-ylsulfonylpiperidine
SMILESO=S(=O)(N1CCCCC1)N1CCCC(Br)C1
InChIInChI=1S/C10H19BrN2O2S/c11-10-5-4-8-13(9-10)16(14,15)12-6-2-1-3-7-12/h10H,1-9H2
InChIKeyJFYXAXGAAJRGRA-UHFFFAOYSA-N
MW311.25 g/mol
LogP1.58
Rot. Bonds2

About 3-bromo-1-piperidin-1-ylsulfonylpiperidine

3-bromo-1-piperidin-1-ylsulfonylpiperidine (PubChem CID 80676576) has the molecular formula C10H19BrN2O2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 3-bromo-1-piperidin-1-ylsulfonylpiperidine.

Molecular Properties

Compound Name3-bromo-1-piperidin-1-ylsulfonylpiperidine
PubChem CID80676576
Molecular FormulaC10H19BrN2O2S
Molecular Weight311.25 g/mol
Exact Mass310.04
IUPAC Name3-bromo-1-piperidin-1-ylsulfonylpiperidine
SMILESO=S(=O)(N1CCCCC1)N1CCCC(Br)C1
InChIInChI=1S/C10H19BrN2O2S/c11-10-5-4-8-13(9-10)16(14,15)12-6-2-1-3-7-12/h10H,1-9H2
InChIKeyJFYXAXGAAJRGRA-UHFFFAOYSA-N
XLogP1.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 51.58
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-bromo-1-cyclopropylsulfonylpiperidine
CID 80677139
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
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(3R)-1-piperidin-1-ylsulfonylpyrrolidin-3-ol
CID 66291550
1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 47149029
1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone
CID 63846938
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068
3-bromo-1-(methylsulfonylmethylsulfonyl)piperidine
CID 82842490
(3S)-1-pyrrolidin-1-ylsulfonylpyrrolidin-3-ol
CID 79031701
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547
3-bromo-1-(2-methoxyethylsulfonyl)piperidine
CID 80675894
N-[[1-(azepan-1-ylsulfonyl)piperidin-3-yl]methyl]cyclopropanamine
CID 63880154

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-piperidin-1-ylsulfonylpiperidine?
The IUPAC name of 3-bromo-1-piperidin-1-ylsulfonylpiperidine (CID 80676576) is 3-bromo-1-piperidin-1-ylsulfonylpiperidine.
What is the SMILES notation for 3-bromo-1-piperidin-1-ylsulfonylpiperidine?
The canonical SMILES for 3-bromo-1-piperidin-1-ylsulfonylpiperidine is O=S(=O)(N1CCCCC1)N1CCCC(Br)C1.
What is the InChIKey of 3-bromo-1-piperidin-1-ylsulfonylpiperidine?
The InChIKey is JFYXAXGAAJRGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O2S/c11-10-5-4-8-13(9-10)16(14,15)12-6-2-1-3-7-12/h10H,1-9H2.
What are the key properties of 3-bromo-1-piperidin-1-ylsulfonylpiperidine?
3-bromo-1-piperidin-1-ylsulfonylpiperidine has a molecular weight of 311.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-piperidin-1-ylsulfonylpiperidine is sourced from PubChem (CID 80676576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).