1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one

C13H18BrNO3S — CID 79859021

IUPAC1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one
SMILESCN(CCC(=O)c1ccccc1Br)CCS(C)(=O)=O
InChIInChI=1S/C13H18BrNO3S/c1-15(9-10-19(2,17)18)8-7-13(16)11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3
InChIKeyPMHWMYIZUMWDCB-UHFFFAOYSA-N
MW348.26 g/mol
LogP2.00
Rot. Bonds7

About 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one

1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one (PubChem CID 79859021) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one
PubChem CID79859021
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one
SMILESCN(CCC(=O)c1ccccc1Br)CCS(C)(=O)=O
InChIInChI=1S/C13H18BrNO3S/c1-15(9-10-19(2,17)18)8-7-13(16)11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3
InChIKeyPMHWMYIZUMWDCB-UHFFFAOYSA-N
XLogP2.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromo-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969645
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CID 62630201
1-(2-bromophenyl)-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 62629518
3-[bis(2-methoxyethyl)amino]-1-(2-bromophenyl)propan-1-one
CID 62630046
1-(2-bromophenyl)-2-[methyl(2-phenylethyl)amino]ethanone
CID 65488762
2-bromo-1-(2-bromophenyl)ethanone
CID 2737522
1-(2-bromophenyl)-3-[2-methoxyethyl(3-methoxypropyl)amino]propan-1-one
CID 62629189
1-(5-amino-2-bromophenyl)-3-methylsulfonylpropan-1-one
CID 116602931
1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
CID 107944317
1-(4-fluorophenyl)-4-[methyl(2-methylsulfonylethyl)amino]butan-1-one
CID 79849841
1-(2-bromophenyl)-5-hydroxypentane-1,4-dione
CID 125478285
1-(2-bromophenyl)-2-[2-ethoxyethyl(methyl)amino]ethanone
CID 81057820

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one?
The IUPAC name of 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one (CID 79859021) is 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one?
The canonical SMILES for 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one is CN(CCC(=O)c1ccccc1Br)CCS(C)(=O)=O.
What is the InChIKey of 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one?
The InChIKey is PMHWMYIZUMWDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-15(9-10-19(2,17)18)8-7-13(16)11-5-3-4-6-12(11)14/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one?
1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one has a molecular weight of 348.26 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[methyl(2-methylsulfonylethyl)amino]propan-1-one is sourced from PubChem (CID 79859021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).