N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))

C15H12BrF2MnNO6S-4 — CID 158267296

IUPACN-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))
SMILESCCS(=O)(=O)Nc1cc(Br)c(Oc2ccc(F)cc2F)cc1C=O.[Mn].[O-2].[O-2]
InChIInChI=1S/C15H12BrF2NO4S.Mn.2O/c1-2-24(21,22)19-13-7-11(16)15(5-9(13)8-20)23-14-4-3-10(17)6-12(14)18;;;/h3-8,19H,2H2,1H3;;;/q;;2*-2
InChIKeyPDBMTVOHEOUZKJ-UHFFFAOYSA-N
MW507.17 g/mol
LogP3.85
Rot. Bonds6

About N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))

N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-)) (PubChem CID 158267296) has the molecular formula C15H12BrF2MnNO6S-4 and a molecular weight of 507.17 g/mol. Its IUPAC name is N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-)).

Molecular Properties

Compound NameN-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))
PubChem CID158267296
Molecular FormulaC15H12BrF2MnNO6S-4
Molecular Weight507.17 g/mol
Exact Mass505.89
IUPAC NameN-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))
SMILESCCS(=O)(=O)Nc1cc(Br)c(Oc2ccc(F)cc2F)cc1C=O.[Mn].[O-2].[O-2]
InChIInChI=1S/C15H12BrF2NO4S.Mn.2O/c1-2-24(21,22)19-13-7-11(16)15(5-9(13)8-20)23-14-4-3-10(17)6-12(14)18;;;/h3-8,19H,2H2,1H3;;;/q;;2*-2
InChIKeyPDBMTVOHEOUZKJ-UHFFFAOYSA-N
XLogP3.85
TPSA129.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.17
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-methylsulfonylphenoxy)-2,4-difluorobenzene
CID 118022172
2-bromo-1-(2,4-difluorophenoxy)-4-[(1S)-1-ethylsulfonylethyl]benzene
CID 124677431
1-(2-bromo-4-propylphenoxy)-2,4-difluorobenzene
CID 159889013
N-[4-(2,4-difluorophenoxy)-3-(4-fluoro-2-methyl-6-oxo-1H-pyridin-3-yl)phenyl]ethanesulfonamide
CID 118025004
2-(2-bromo-4-methoxyphenoxy)-5-fluorobenzaldehyde
CID 104707930
N-[4-(2,4-difluorophenoxy)-5-(2,6-dimethyl-4-pyridinyl)-2-pyrazol-1-ylphenyl]ethanesulfonamide
CID 163214168
N-[3-bromo-4-[(2,4-difluorophenyl)methyl]phenyl]ethanesulfonamide
CID 118030296
N-[2-(2,4-difluorophenoxy)-4-methylphenyl]methanesulfonamide
CID 10358200
N-[4-(2,4-difluorophenoxy)-3-(3,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 134516421
N-(4-fluoro-3-formylphenyl)ethanesulfonamide
CID 58259141
N-[4-(2,4-difluorophenoxy)-3-(2-methyl-1-oxidopyridin-1-ium-4-yl)phenyl]ethanesulfonamide
CID 175720317
N-(2-chloro-5-fluorophenyl)ethanesulfonamide
CID 107531524

Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))?
The IUPAC name of N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-)) (CID 158267296) is N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-)).
What is the SMILES notation for N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))?
The canonical SMILES for N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-)) is CCS(=O)(=O)Nc1cc(Br)c(Oc2ccc(F)cc2F)cc1C=O.[Mn].[O-2].[O-2].
What is the InChIKey of N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))?
The InChIKey is PDBMTVOHEOUZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF2NO4S.Mn.2O/c1-2-24(21,22)19-13-7-11(16)15(5-9(13)8-20)23-14-4-3-10(17)6-12(14)18;;;/h3-8,19H,2H2,1H3;;;/q;;2*-2.
What are the key properties of N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-))?
N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-)) has a molecular weight of 507.17 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-4-(2,4-difluorophenoxy)-2-formylphenyl]ethanesulfonamide;manganese;bis(oxygen(2-)) is sourced from PubChem (CID 158267296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).