2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

C13H22BrN3O2S — CID 80671277

IUPAC2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCCC1CCBr
InChIInChI=1S/C13H22BrN3O2S/c1-10-13(11(2)16(3)15-10)20(18,19)17-9-5-4-6-12(17)7-8-14/h12H,4-9H2,1-3H3
InChIKeySKPHQQWCVJVLHZ-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.37
Rot. Bonds4

About 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine

2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (PubChem CID 80671277) has the molecular formula C13H22BrN3O2S and a molecular weight of 364.31 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
PubChem CID80671277
Molecular FormulaC13H22BrN3O2S
Molecular Weight364.31 g/mol
Exact Mass363.06
IUPAC Name2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCCC1CCBr
InChIInChI=1S/C13H22BrN3O2S/c1-10-13(11(2)16(3)15-10)20(18,19)17-9-5-4-6-12(17)7-8-14/h12H,4-9H2,1-3H3
InChIKeySKPHQQWCVJVLHZ-UHFFFAOYSA-N
XLogP2.37
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-amine
CID 62061770
3-amino-N-[[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]methyl]propanamide
CID 120584705
4-[2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 138997310
1-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 63255037
[1-(3-amino-1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]methanol
CID 105358382
1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine
CID 46957212
(2S)-1-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]sulfonyl-2-(2-pyrrolidin-1-ylethyl)piperidine
CID 92604471
2-(2-bromoethyl)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 80671908
2-(4-methyl-1,2,4-triazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine
CID 87052111
ethyl 2-[1-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]acetate
CID 70752628
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3,5-trimethylpyrazole
CID 102788489
2-(2-bromoethyl)-1-(1-ethylimidazol-4-yl)sulfonylpiperidine
CID 80671484

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The IUPAC name of 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine (CID 80671277) is 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCCC1CCBr.
What is the InChIKey of 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
The InChIKey is SKPHQQWCVJVLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2S/c1-10-13(11(2)16(3)15-10)20(18,19)17-9-5-4-6-12(17)7-8-14/h12H,4-9H2,1-3H3.
What are the key properties of 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine?
2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine has a molecular weight of 364.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine is sourced from PubChem (CID 80671277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).