2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

C13H19Br2NO3S — CID 103833752

IUPAC2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H19Br2NO3S/c1-13(2,3)12(6-7-17)16-20(18,19)11-8-9(14)4-5-10(11)15/h4-5,8,12,16-17H,6-7H2,1-3H3
InChIKeyCRWVIGKZXMESQE-UHFFFAOYSA-N
MW429.17 g/mol
LogP3.29
Rot. Bonds5

About 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 103833752) has the molecular formula C13H19Br2NO3S and a molecular weight of 429.17 g/mol. Its IUPAC name is 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID103833752
Molecular FormulaC13H19Br2NO3S
Molecular Weight429.17 g/mol
Exact Mass426.95
IUPAC Name2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H19Br2NO3S/c1-13(2,3)12(6-7-17)16-20(18,19)11-8-9(14)4-5-10(11)15/h4-5,8,12,16-17H,6-7H2,1-3H3
InChIKeyCRWVIGKZXMESQE-UHFFFAOYSA-N
XLogP3.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.17
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 104919134
2-[(2,5-dibromophenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244954
2,5-dibromo-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 51697632
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]propanoic acid
CID 54991538
2,5-dibromo-N-(1-hydroxy-4-methylpentan-2-yl)benzenesulfonamide
CID 61246459
4-(bromomethyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106353477
2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833824
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
2-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348107
3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 75431301
N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-methylbenzenesulfonamide
CID 103833861
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 103833752) is 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCO)NS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is CRWVIGKZXMESQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Br2NO3S/c1-13(2,3)12(6-7-17)16-20(18,19)11-8-9(14)4-5-10(11)15/h4-5,8,12,16-17H,6-7H2,1-3H3.
What are the key properties of 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 429.17 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103833752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).