1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone

C13H15Br2NO3S — CID 63846251

IUPAC1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C13H15Br2NO3S/c1-9(17)10-4-6-16(7-5-10)20(18,19)13-8-11(14)2-3-12(13)15/h2-3,8,10H,4-7H2,1H3
InChIKeyXXPDXLSLPJYWLA-UHFFFAOYSA-N
MW425.14 g/mol
LogP3.20
Rot. Bonds3

About 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone

1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone (PubChem CID 63846251) has the molecular formula C13H15Br2NO3S and a molecular weight of 425.14 g/mol. Its IUPAC name is 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone
PubChem CID63846251
Molecular FormulaC13H15Br2NO3S
Molecular Weight425.14 g/mol
Exact Mass422.91
IUPAC Name1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone
SMILESCC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1
InChIInChI=1S/C13H15Br2NO3S/c1-9(17)10-4-6-16(7-5-10)20(18,19)13-8-11(14)2-3-12(13)15/h2-3,8,10H,4-7H2,1H3
InChIKeyXXPDXLSLPJYWLA-UHFFFAOYSA-N
XLogP3.20
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.14
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dibromophenyl)sulfonylpiperidin-4-ol
CID 43394309
1-(2,5-dibromophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030797
1-(2,5-dibromophenyl)sulfonyl-4-ethylpiperidine
CID 47306024
1-(2,5-dibromophenyl)sulfonyl-N-(1-hydroxypropan-2-yl)piperidine-4-carboxamide
CID 112818194
1-(2,5-dibromophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 60640129
1-(5-bromo-2-methoxyphenyl)sulfonylpiperidine-4-carboxylic acid
CID 16645322
1-(2,5-dibromophenyl)sulfonylazetidin-3-ol
CID 63106090
1-(4-bromo-2-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 15944015
1-(5-bromo-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031826
ethyl (3R)-1-(2,5-dibromophenyl)sulfonylpiperidine-3-carboxylate
CID 26948371
1-(5-bromo-2-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2378712
1-(2,5-dibromophenyl)sulfonyl-2-methylpiperidine
CID 5025166

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone (CID 63846251) is 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone is CC(=O)C1CCN(S(=O)(=O)c2cc(Br)ccc2Br)CC1.
What is the InChIKey of 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone?
The InChIKey is XXPDXLSLPJYWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO3S/c1-9(17)10-4-6-16(7-5-10)20(18,19)13-8-11(14)2-3-12(13)15/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone?
1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone has a molecular weight of 425.14 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dibromophenyl)sulfonylpiperidin-4-yl]ethanone is sourced from PubChem (CID 63846251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).