1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone

C8H14BrNO3S — CID 80661760

IUPAC1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CCC(Br)CC1
InChIInChI=1S/C8H14BrNO3S/c1-14(12,13)6-8(11)10-4-2-7(9)3-5-10/h7H,2-6H2,1H3
InChIKeyYPSWGCWWUBXFMW-UHFFFAOYSA-N
MW284.18 g/mol
LogP0.42
Rot. Bonds2

About 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone

1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone (PubChem CID 80661760) has the molecular formula C8H14BrNO3S and a molecular weight of 284.18 g/mol. Its IUPAC name is 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone
PubChem CID80661760
Molecular FormulaC8H14BrNO3S
Molecular Weight284.18 g/mol
Exact Mass282.99
IUPAC Name1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CCC(Br)CC1
InChIInChI=1S/C8H14BrNO3S/c1-14(12,13)6-8(11)10-4-2-7(9)3-5-10/h7H,2-6H2,1H3
InChIKeyYPSWGCWWUBXFMW-UHFFFAOYSA-N
XLogP0.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 50.42
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-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methylsulfonylethanone
CID 79030084
2-methyl-1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]propan-1-one
CID 171725648
1-[3-(methylamino)pyrrolidin-1-yl]-2-methylsulfonylethanone
CID 81466280
1-(3-bromo-2,2-dimethylpyrrolidin-1-yl)-2-methylsulfonylethanone
CID 130831035
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003
1-(4-bromopiperidin-1-yl)-2-propan-2-yloxyethanone
CID 112603986
1-(4-bromopiperidin-1-yl)decan-1-one
CID 80661862
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
CID 154736449
2-[1-(2-methylsulfonylacetyl)azetidin-3-yl]acetic acid
CID 64605399
methyl 4-bromopiperidine-1-carboxylate
CID 174906499
ethyl 1-(2-methylsulfonylacetyl)piperidine-3-carboxylate
CID 61340322
1-[(3R)-3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-methylsulfonylethanone
CID 97423008

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone?
The IUPAC name of 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone (CID 80661760) is 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone.
What is the SMILES notation for 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone?
The canonical SMILES for 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CCC(Br)CC1.
What is the InChIKey of 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone?
The InChIKey is YPSWGCWWUBXFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO3S/c1-14(12,13)6-8(11)10-4-2-7(9)3-5-10/h7H,2-6H2,1H3.
What are the key properties of 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone?
1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone has a molecular weight of 284.18 g/mol, XLogP of 0.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopiperidin-1-yl)-2-methylsulfonylethanone is sourced from PubChem (CID 80661760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).