2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine

C12H17Br2NO2S2 — CID 80671382

IUPAC2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCBr)sc1Br
InChIInChI=1S/C12H17Br2NO2S2/c1-9-8-11(18-12(9)14)19(16,17)15-7-3-2-4-10(15)5-6-13/h8,10H,2-7H2,1H3
InChIKeyYQJVHLUBPKDVES-UHFFFAOYSA-N
MW431.22 g/mol
LogP4.15
Rot. Bonds4

About 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine

2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine (PubChem CID 80671382) has the molecular formula C12H17Br2NO2S2 and a molecular weight of 431.22 g/mol. Its IUPAC name is 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine.

Molecular Properties

Compound Name2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
PubChem CID80671382
Molecular FormulaC12H17Br2NO2S2
Molecular Weight431.22 g/mol
Exact Mass428.91
IUPAC Name2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine
SMILESCc1cc(S(=O)(=O)N2CCCCC2CCBr)sc1Br
InChIInChI=1S/C12H17Br2NO2S2/c1-9-8-11(18-12(9)14)19(16,17)15-7-3-2-4-10(15)5-6-13/h8,10H,2-7H2,1H3
InChIKeyYQJVHLUBPKDVES-UHFFFAOYSA-N
XLogP4.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 54.15
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

1-(5-bromo-4-methylthiophen-2-yl)sulfonyl-2-(chloromethyl)piperidine
CID 79989386
[1-(5-bromo-4-methylthiophen-2-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988663
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-2-carbonitrile
CID 79989340
1-[5-(chloromethyl)-4-methylthiophen-2-yl]sulfonyl-2-ethylazepane
CID 104692838
[3-methyl-5-(2-propylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 83057755
5-(2-ethylazepan-1-yl)sulfonyl-3-methylthiophene-2-carboxylic acid
CID 104689156
3-[1-(5-bromo-4-chlorothiophen-2-yl)sulfonylpiperidin-2-yl]propanoic acid
CID 80577299
N-methyl-1-[3-methyl-5-(2-propylpiperidin-1-yl)sulfonylthiophen-2-yl]methanamine
CID 83044541
2-(2-bromoethyl)-1-(3-bromothiophen-2-yl)sulfonylpiperidine
CID 80670503
2-(2-bromoethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80670333
1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine-4-carboxamide
CID 79926328
1-(3-bromo-4-chlorophenyl)sulfonyl-2-(2-bromoethyl)piperidine
CID 106613057

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
The IUPAC name of 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine (CID 80671382) is 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine.
What is the SMILES notation for 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
The canonical SMILES for 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine is Cc1cc(S(=O)(=O)N2CCCCC2CCBr)sc1Br.
What is the InChIKey of 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
The InChIKey is YQJVHLUBPKDVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S2/c1-9-8-11(18-12(9)14)19(16,17)15-7-3-2-4-10(15)5-6-13/h8,10H,2-7H2,1H3.
What are the key properties of 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine?
2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine has a molecular weight of 431.22 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-1-(5-bromo-4-methylthiophen-2-yl)sulfonylpiperidine is sourced from PubChem (CID 80671382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).