5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide

C11H12BrNO3S — CID 82914496

IUPAC5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide
SMILESCC#CCOc1c(C)cc(Br)cc1S(N)(=O)=O
InChIInChI=1S/C11H12BrNO3S/c1-3-4-5-16-11-8(2)6-9(12)7-10(11)17(13,14)15/h6-7H,5H2,1-2H3,(H2,13,14,15)
InChIKeyYPKRIPYOMHTRAP-UHFFFAOYSA-N
MW318.19 g/mol
LogP1.81
Rot. Bonds3

About 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide

5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide (PubChem CID 82914496) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide
PubChem CID82914496
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide
SMILESCC#CCOc1c(C)cc(Br)cc1S(N)(=O)=O
InChIInChI=1S/C11H12BrNO3S/c1-3-4-5-16-11-8(2)6-9(12)7-10(11)17(13,14)15/h6-7H,5H2,1-2H3,(H2,13,14,15)
InChIKeyYPKRIPYOMHTRAP-UHFFFAOYSA-N
XLogP1.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-but-2-ynoxy-2,5-dimethylbenzenesulfonamide
CID 82912944
5-(4-bromo-2-methyl-6-sulfamoylphenoxy)pentanoic acid
CID 63214399
5-bromo-3-methyl-2-[2-(2,2,2-trifluoroethoxy)ethoxy]benzenesulfonamide
CID 63214533
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-ethylacetamide
CID 82915317
2-(4-bromo-2-methyl-6-sulfamoylphenoxy)-N-propan-2-ylacetamide
CID 82915401
5-bromo-3-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)benzenesulfonamide
CID 82915970
5-bromo-2-(2-imidazol-1-ylethoxy)-3-methylbenzenesulfonamide
CID 82914576
5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576
5-bromo-3-chloro-2-pentoxybenzenesulfonamide
CID 43164418
5-bromo-3-chloro-2-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481199
5-bromo-3-chloro-2-(3-methylbutoxy)benzenesulfonamide
CID 43164414
5-bromo-3-chloro-2-(2-fluoroethoxy)benzenesulfonamide
CID 80694291

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide (CID 82914496) is 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide is CC#CCOc1c(C)cc(Br)cc1S(N)(=O)=O.
What is the InChIKey of 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide?
The InChIKey is YPKRIPYOMHTRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-3-4-5-16-11-8(2)6-9(12)7-10(11)17(13,14)15/h6-7H,5H2,1-2H3,(H2,13,14,15).
What are the key properties of 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide?
5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide has a molecular weight of 318.19 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-but-2-ynoxy-3-methylbenzenesulfonamide is sourced from PubChem (CID 82914496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).