5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide

C13H19Br2NO4S — CID 79406228

IUPAC5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide
SMILESCOc1cc(Br)c(OCCC(C)CCS(N)(=O)=O)cc1Br
InChIInChI=1S/C13H19Br2NO4S/c1-9(4-6-21(16,17)18)3-5-20-13-8-10(14)12(19-2)7-11(13)15/h7-9H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyGLEZZZSIVSXWQS-UHFFFAOYSA-N
MW445.17 g/mol
LogP3.30
Rot. Bonds8

About 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide

5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide (PubChem CID 79406228) has the molecular formula C13H19Br2NO4S and a molecular weight of 445.17 g/mol. Its IUPAC name is 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide.

Molecular Properties

Compound Name5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide
PubChem CID79406228
Molecular FormulaC13H19Br2NO4S
Molecular Weight445.17 g/mol
Exact Mass442.94
IUPAC Name5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide
SMILESCOc1cc(Br)c(OCCC(C)CCS(N)(=O)=O)cc1Br
InChIInChI=1S/C13H19Br2NO4S/c1-9(4-6-21(16,17)18)3-5-20-13-8-10(14)12(19-2)7-11(13)15/h7-9H,3-6H2,1-2H3,(H2,16,17,18)
InChIKeyGLEZZZSIVSXWQS-UHFFFAOYSA-N
XLogP3.30
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.17
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-bromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide
CID 104708673
4-(2,5-dibromo-4-methoxyphenoxy)butane-1-sulfonamide
CID 79403949
5-(2-bromo-6-methoxyphenoxy)-3-methylpentane-1-sulfonamide
CID 83135238
5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide
CID 83234940
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
3-(2,5-dibromo-4-methoxyphenoxy)-2-methylpropan-1-amine
CID 79403989
2-(2-bromo-4-methoxyphenoxy)ethanesulfonamide
CID 104708667
1,4-dibromo-2-(2-chloroethoxy)-5-methoxybenzene
CID 11233233
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
5-(5-bromo-2-methylphenoxy)-3-methylpentane-1-sulfonyl chloride
CID 107286842
1,4-dibromo-2-(chloromethoxy)-5-methoxybenzene
CID 79529092

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide?
The IUPAC name of 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide (CID 79406228) is 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide.
What is the SMILES notation for 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide?
The canonical SMILES for 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide is COc1cc(Br)c(OCCC(C)CCS(N)(=O)=O)cc1Br.
What is the InChIKey of 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide?
The InChIKey is GLEZZZSIVSXWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO4S/c1-9(4-6-21(16,17)18)3-5-20-13-8-10(14)12(19-2)7-11(13)15/h7-9H,3-6H2,1-2H3,(H2,16,17,18).
What are the key properties of 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide?
5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide has a molecular weight of 445.17 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide is sourced from PubChem (CID 79406228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).