2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

C9H17BrN2O3S — CID 82308981

IUPAC2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H17BrN2O3S/c1-9(2,10)8(13)11-4-6-12(7-5-11)16(3,14)15/h4-7H2,1-3H3
InChIKeyISVOPXWKZVKNBD-UHFFFAOYSA-N
MW313.22 g/mol
LogP0.26
Rot. Bonds2

About 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 82308981) has the molecular formula C9H17BrN2O3S and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID82308981
Molecular FormulaC9H17BrN2O3S
Molecular Weight313.22 g/mol
Exact Mass312.01
IUPAC Name2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCC(C)(Br)C(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H17BrN2O3S/c1-9(2,10)8(13)11-4-6-12(7-5-11)16(3,14)15/h4-7H2,1-3H3
InChIKeyISVOPXWKZVKNBD-UHFFFAOYSA-N
XLogP0.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 50.26
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

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CID 118669191
2-amino-2-ethyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 79810147
2-methyl-1-(4-methylsulfonylpiperazin-1-yl)-2-piperazin-1-ylpropan-1-one
CID 80548168
2-amino-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)pentan-1-one
CID 60940159
2-(aminomethyl)-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)butan-1-one
CID 114290672
N-[2-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 154789787
2-methyl-2-(1-methylpiperidin-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 138009246
(4-tert-butyl-2,6-dimethylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 110804515
(4-methylsulfonylpiperazin-1-yl)-piperidin-1-ylmethanone
CID 113220293
5,5-dimethyl-1-(4-methylsulfonylpiperazin-1-yl)hexan-1-one
CID 130266325
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
2-bromo-2-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-1-one
CID 114327524

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (CID 82308981) is 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is CC(C)(Br)C(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is ISVOPXWKZVKNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O3S/c1-9(2,10)8(13)11-4-6-12(7-5-11)16(3,14)15/h4-7H2,1-3H3.
What are the key properties of 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 313.22 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 82308981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).