1-bromo-N-but-3-yn-2-ylmethanesulfonamide

C5H8BrNO2S — CID 114418738

IUPAC1-bromo-N-but-3-yn-2-ylmethanesulfonamide
SMILESC#CC(C)NS(=O)(=O)CBr
InChIInChI=1S/C5H8BrNO2S/c1-3-5(2)7-10(8,9)4-6/h1,5,7H,4H2,2H3
InChIKeyPZFGFXIEUNCAIV-UHFFFAOYSA-N
MW226.09 g/mol
LogP0.28
Rot. Bonds3

About 1-bromo-N-but-3-yn-2-ylmethanesulfonamide

1-bromo-N-but-3-yn-2-ylmethanesulfonamide (PubChem CID 114418738) has the molecular formula C5H8BrNO2S and a molecular weight of 226.09 g/mol. Its IUPAC name is 1-bromo-N-but-3-yn-2-ylmethanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-but-3-yn-2-ylmethanesulfonamide
PubChem CID114418738
Molecular FormulaC5H8BrNO2S
Molecular Weight226.09 g/mol
Exact Mass224.95
IUPAC Name1-bromo-N-but-3-yn-2-ylmethanesulfonamide
SMILESC#CC(C)NS(=O)(=O)CBr
InChIInChI=1S/C5H8BrNO2S/c1-3-5(2)7-10(8,9)4-6/h1,5,7H,4H2,2H3
InChIKeyPZFGFXIEUNCAIV-UHFFFAOYSA-N
XLogP0.28
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.09
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-3-methylbutane-1-sulfonamide
CID 114419155
N-but-3-yn-2-yl-2-(ethylamino)ethanesulfonamide
CID 114418198
N-but-3-yn-2-yl-1-piperidin-4-ylmethanesulfonamide
CID 114418202
1-bromo-N-(5-hydroxypentan-2-yl)methanesulfonamide
CID 83086597
1-bromo-N-(3-methylpentan-2-yl)methanesulfonamide
CID 83086988
1-bromo-N-(5-methylhexan-2-yl)methanesulfonamide
CID 83092799
methyl 2-(bromomethylsulfonylamino)propanoate
CID 83085959
N-(2-methoxyethylsulfamoyl)but-3-yn-2-amine
CID 114816692
1-bromo-N-(1-ethoxypropan-2-yl)methanesulfonamide
CID 83086572
N-but-3-yn-2-ylazepane-1-sulfonamide
CID 114419133
N-but-3-yn-2-yl-4-methylbenzenesulfonamide
CID 101246920
1-bromo-N-(1-phenylpropan-2-yl)methanesulfonamide
CID 83085970

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-but-3-yn-2-ylmethanesulfonamide?
The IUPAC name of 1-bromo-N-but-3-yn-2-ylmethanesulfonamide (CID 114418738) is 1-bromo-N-but-3-yn-2-ylmethanesulfonamide.
What is the SMILES notation for 1-bromo-N-but-3-yn-2-ylmethanesulfonamide?
The canonical SMILES for 1-bromo-N-but-3-yn-2-ylmethanesulfonamide is C#CC(C)NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-but-3-yn-2-ylmethanesulfonamide?
The InChIKey is PZFGFXIEUNCAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BrNO2S/c1-3-5(2)7-10(8,9)4-6/h1,5,7H,4H2,2H3.
What are the key properties of 1-bromo-N-but-3-yn-2-ylmethanesulfonamide?
1-bromo-N-but-3-yn-2-ylmethanesulfonamide has a molecular weight of 226.09 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-but-3-yn-2-ylmethanesulfonamide is sourced from PubChem (CID 114418738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).