N-but-3-yn-2-ylmethanesulfonamide

C5H9NO2S — CID 14025441

IUPACN-but-3-yn-2-ylmethanesulfonamide
SMILESC#CC(C)NS(C)(=O)=O
InChIInChI=1S/C5H9NO2S/c1-4-5(2)6-9(3,7)8/h1,5-6H,2-3H3
InChIKeyFHZVASPNPXYGBN-UHFFFAOYSA-N
MW147.20 g/mol
LogP-0.44
Rot. Bonds2

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

N-but-3-yn-2-ylmethanesulfonamide (PubChem CID 14025441) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is N-but-3-yn-2-ylmethanesulfonamide.

Molecular Properties

Compound NameN-but-3-yn-2-ylmethanesulfonamide
PubChem CID14025441
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC NameN-but-3-yn-2-ylmethanesulfonamide
SMILESC#CC(C)NS(C)(=O)=O
InChIInChI=1S/C5H9NO2S/c1-4-5(2)6-9(3,7)8/h1,5-6H,2-3H3
InChIKeyFHZVASPNPXYGBN-UHFFFAOYSA-N
XLogP-0.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-ylmethanesulfonamide?
The IUPAC name of N-but-3-yn-2-ylmethanesulfonamide (CID 14025441) is N-but-3-yn-2-ylmethanesulfonamide.
What is the SMILES notation for N-but-3-yn-2-ylmethanesulfonamide?
The canonical SMILES for N-but-3-yn-2-ylmethanesulfonamide is C#CC(C)NS(C)(=O)=O.
What is the InChIKey of N-but-3-yn-2-ylmethanesulfonamide?
The InChIKey is FHZVASPNPXYGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c1-4-5(2)6-9(3,7)8/h1,5-6H,2-3H3.
What are the key properties of N-but-3-yn-2-ylmethanesulfonamide?
N-but-3-yn-2-ylmethanesulfonamide has a molecular weight of 147.20 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-ylmethanesulfonamide is sourced from PubChem (CID 14025441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).