1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone

C8H15BrN2O4S — CID 83083828

IUPAC1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C8H15BrN2O4S/c1-15-6-8(12)10-2-4-11(5-3-10)16(13,14)7-9/h2-7H2,1H3
InChIKeyJEMZMUHBKJRZBI-UHFFFAOYSA-N
MW315.19 g/mol
LogP-0.54
Rot. Bonds4

About 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone

1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone (PubChem CID 83083828) has the molecular formula C8H15BrN2O4S and a molecular weight of 315.19 g/mol. Its IUPAC name is 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
PubChem CID83083828
Molecular FormulaC8H15BrN2O4S
Molecular Weight315.19 g/mol
Exact Mass313.99
IUPAC Name1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCN(S(=O)(=O)CBr)CC1
InChIInChI=1S/C8H15BrN2O4S/c1-15-6-8(12)10-2-4-11(5-3-10)16(13,14)7-9/h2-7H2,1H3
InChIKeyJEMZMUHBKJRZBI-UHFFFAOYSA-N
XLogP-0.54
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 5-0.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyacetyl)piperazin-1-yl]sulfonylpropanoic acid
CID 60950227
4-[2-(2-methoxyethoxy)acetyl]piperazine-1-sulfonamide
CID 113235213
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-3-methylbutan-1-one
CID 83084266
1-(4-ethylsulfonylpiperazin-1-yl)-2-propan-2-yloxyethanone
CID 46199859
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione
CID 54876612
1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
1-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]-2-methoxyethanone
CID 108569952
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 60947029
4-(2-methoxyacetyl)-N,N-dimethylpiperazine-1-carboxamide
CID 60757389
methyl 2-[4-(bromomethylsulfonyl)piperazin-1-yl]acetate
CID 83084878
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 54872189

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone (CID 83083828) is 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone is COCC(=O)N1CCN(S(=O)(=O)CBr)CC1.
What is the InChIKey of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone?
The InChIKey is JEMZMUHBKJRZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrN2O4S/c1-15-6-8(12)10-2-4-11(5-3-10)16(13,14)7-9/h2-7H2,1H3.
What are the key properties of 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone?
1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone has a molecular weight of 315.19 g/mol, XLogP of -0.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethylsulfonyl)piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 83083828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).