1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine

C13H17Br2NO2S — CID 47306024

IUPAC1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine
SMILESCCC1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C13H17Br2NO2S/c1-2-10-5-7-16(8-6-10)19(17,18)13-9-11(14)3-4-12(13)15/h3-4,9-10H,2,5-8H2,1H3
InChIKeyNXUBULMJROKXLS-UHFFFAOYSA-N
MW411.16 g/mol
LogP4.02
Rot. Bonds3

About 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine

1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine (PubChem CID 47306024) has the molecular formula C13H17Br2NO2S and a molecular weight of 411.16 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine
PubChem CID47306024
Molecular FormulaC13H17Br2NO2S
Molecular Weight411.16 g/mol
Exact Mass408.93
IUPAC Name1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine
SMILESCCC1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C13H17Br2NO2S/c1-2-10-5-7-16(8-6-10)19(17,18)13-9-11(14)3-4-12(13)15/h3-4,9-10H,2,5-8H2,1H3
InChIKeyNXUBULMJROKXLS-UHFFFAOYSA-N
XLogP4.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.16
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine?
The IUPAC name of 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine (CID 47306024) is 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine.
What is the SMILES notation for 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine?
The canonical SMILES for 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine is CCC1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1.
What is the InChIKey of 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine?
The InChIKey is NXUBULMJROKXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2S/c1-2-10-5-7-16(8-6-10)19(17,18)13-9-11(14)3-4-12(13)15/h3-4,9-10H,2,5-8H2,1H3.
What are the key properties of 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine?
1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine has a molecular weight of 411.16 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine is sourced from PubChem (CID 47306024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).