3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine

C14H27BrN2O2S — CID 106838284

IUPAC3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCC(Br)C1CCN(CC2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C14H27BrN2O2S/c1-12(15)14-5-8-16(9-6-14)10-13-4-3-7-17(11-13)20(2,18)19/h12-14H,3-11H2,1-2H3
InChIKeyNOHNCWSNSAQQBW-UHFFFAOYSA-N
MW367.35 g/mol
LogP2.15
Rot. Bonds4

About 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine

3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine (PubChem CID 106838284) has the molecular formula C14H27BrN2O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine.

Molecular Properties

Compound Name3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
PubChem CID106838284
Molecular FormulaC14H27BrN2O2S
Molecular Weight367.35 g/mol
Exact Mass366.10
IUPAC Name3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
SMILESCC(Br)C1CCN(CC2CCCN(S(C)(=O)=O)C2)CC1
InChIInChI=1S/C14H27BrN2O2S/c1-12(15)14-5-8-16(9-6-14)10-13-4-3-7-17(11-13)20(2,18)19/h12-14H,3-11H2,1-2H3
InChIKeyNOHNCWSNSAQQBW-UHFFFAOYSA-N
XLogP2.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(1-chloroethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine
CID 106838056
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine
CID 79605027
1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-4-amine;hydrochloride
CID 119908997
(3S)-1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-ol
CID 113249309
1-(2-chloroethyl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79622215
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119918136
[1-[(1-methylsulfonylpiperidin-3-yl)methyl]azetidin-3-yl]methanol
CID 79622641
4-methyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidin-3-amine
CID 79612398
1-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-propan-2-ylpiperazine
CID 79622837
3,5-dimethyl-1-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine;hydrochloride
CID 119924247
1-(azetidin-3-yl)-4-[(1-methylsulfonylpiperidin-3-yl)methyl]piperazine
CID 79612100
3-(4-bromohexyl)-1-methylsulfonylpiperidine
CID 79622835

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine?
The IUPAC name of 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine (CID 106838284) is 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine.
What is the SMILES notation for 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine?
The canonical SMILES for 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine is CC(Br)C1CCN(CC2CCCN(S(C)(=O)=O)C2)CC1.
What is the InChIKey of 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine?
The InChIKey is NOHNCWSNSAQQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrN2O2S/c1-12(15)14-5-8-16(9-6-14)10-13-4-3-7-17(11-13)20(2,18)19/h12-14H,3-11H2,1-2H3.
What are the key properties of 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine?
3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine has a molecular weight of 367.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-1-methylsulfonylpiperidine is sourced from PubChem (CID 106838284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).