1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine

C13H25BrN2O2S — CID 80673852

IUPAC1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine
SMILESCC1CCCCN1S(=O)(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C13H25BrN2O2S/c1-12-5-2-3-10-16(12)19(17,18)15-9-4-6-13(11-15)7-8-14/h12-13H,2-11H2,1H3
InChIKeyYXXXSGVSFLLNBB-UHFFFAOYSA-N
MW353.33 g/mol
LogP2.60
Rot. Bonds4

About 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine

1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine (PubChem CID 80673852) has the molecular formula C13H25BrN2O2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine.

Molecular Properties

Compound Name1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine
PubChem CID80673852
Molecular FormulaC13H25BrN2O2S
Molecular Weight353.33 g/mol
Exact Mass352.08
IUPAC Name1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine
SMILESCC1CCCCN1S(=O)(=O)N1CCCC(CCBr)C1
InChIInChI=1S/C13H25BrN2O2S/c1-12-5-2-3-10-16(12)19(17,18)15-9-4-6-13(11-15)7-8-14/h12-13H,2-11H2,1H3
InChIKeyYXXXSGVSFLLNBB-UHFFFAOYSA-N
XLogP2.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.60
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

2-methyl-1-piperidin-1-ylsulfonylpiperidine
CID 60723774
[1-(2-methylpiperidin-1-yl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119972063
N-methyl-1-(2-methylpiperidin-1-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 120714929
1-(2-methylpiperidin-1-yl)sulfonylpiperidine-3-carbaldehyde
CID 55258735
1-[1-(2-methylpiperidin-1-yl)sulfonylpiperidin-3-yl]ethanamine
CID 63854362
ethyl (3R)-1-(2-methylpiperidin-1-yl)sulfonylpiperidine-3-carboxylate
CID 81308957
1-methyl-4-[(2R)-2-methylpiperidin-1-yl]sulfonyl-1,4-diazepane
CID 94021502
N-methyl-1-[1-(2-propylpiperidin-1-yl)sulfonylpiperidin-3-yl]methanamine
CID 83045255
1-[2-(3-bromopropyl)pyrrolidin-1-yl]sulfonylpiperidine
CID 80674653
1-[1-(2-methylpiperidin-1-yl)sulfonylpyrrolidin-3-yl]ethanamine
CID 113360742
N-[[1-(2-methylpiperidin-1-yl)sulfonylpiperidin-4-yl]methyl]cyclopropanamine
CID 63855296
2-[1-(2-methylpiperidin-1-yl)sulfonylpiperidin-4-yl]acetamide
CID 47319363

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine?
The IUPAC name of 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine (CID 80673852) is 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine.
What is the SMILES notation for 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine?
The canonical SMILES for 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine is CC1CCCCN1S(=O)(=O)N1CCCC(CCBr)C1.
What is the InChIKey of 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine?
The InChIKey is YXXXSGVSFLLNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25BrN2O2S/c1-12-5-2-3-10-16(12)19(17,18)15-9-4-6-13(11-15)7-8-14/h12-13H,2-11H2,1H3.
What are the key properties of 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine?
1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine has a molecular weight of 353.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromoethyl)piperidin-1-yl]sulfonyl-2-methylpiperidine is sourced from PubChem (CID 80673852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).