N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide

C5H7F2NO2S — CID 114419092

IUPACN-but-3-yn-2-yl-1,1-difluoromethanesulfonamide
SMILESC#CC(C)NS(=O)(=O)C(F)F
InChIInChI=1S/C5H7F2NO2S/c1-3-4(2)8-11(9,10)5(6)7/h1,4-5,8H,2H3
InChIKeyGWWYIQRILIHZHK-UHFFFAOYSA-N
MW183.18 g/mol
LogP0.15
Rot. Bonds3

About N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide

N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide (PubChem CID 114419092) has the molecular formula C5H7F2NO2S and a molecular weight of 183.18 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1,1-difluoromethanesulfonamide
PubChem CID114419092
Molecular FormulaC5H7F2NO2S
Molecular Weight183.18 g/mol
Exact Mass183.02
IUPAC NameN-but-3-yn-2-yl-1,1-difluoromethanesulfonamide
SMILESC#CC(C)NS(=O)(=O)C(F)F
InChIInChI=1S/C5H7F2NO2S/c1-3-4(2)8-11(9,10)5(6)7/h1,4-5,8H,2H3
InChIKeyGWWYIQRILIHZHK-UHFFFAOYSA-N
XLogP0.15
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.18
LogP ≤ 50.15
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-yl-1,1-difluoromethanesulfonamide?
The IUPAC name of N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide (CID 114419092) is N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide.
What is the SMILES notation for N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide?
The canonical SMILES for N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide is C#CC(C)NS(=O)(=O)C(F)F.
What is the InChIKey of N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide?
The InChIKey is GWWYIQRILIHZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2NO2S/c1-3-4(2)8-11(9,10)5(6)7/h1,4-5,8H,2H3.
What are the key properties of N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide?
N-but-3-yn-2-yl-1,1-difluoromethanesulfonamide has a molecular weight of 183.18 g/mol, XLogP of 0.15, 3 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-yl-1,1-difluoromethanesulfonamide is sourced from PubChem (CID 114419092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).