2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

C13H16BrNO3S — CID 2535124

IUPAC2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CBr)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H16BrNO3S/c14-10-13(16)11-4-6-12(7-5-11)19(17,18)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyGGASFYUIEFYFCE-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.44
Rot. Bonds4

About 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone

2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (PubChem CID 2535124) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
PubChem CID2535124
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone
SMILESO=C(CBr)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C13H16BrNO3S/c14-10-13(16)11-4-6-12(7-5-11)19(17,18)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2
InChIKeyGGASFYUIEFYFCE-UHFFFAOYSA-N
XLogP2.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone (CID 2535124) is 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is O=C(CBr)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
The InChIKey is GGASFYUIEFYFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-10-13(16)11-4-6-12(7-5-11)19(17,18)15-8-2-1-3-9-15/h4-7H,1-3,8-10H2.
What are the key properties of 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone?
2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone has a molecular weight of 346.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-piperidin-1-ylsulfonylphenyl)ethanone is sourced from PubChem (CID 2535124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).