N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide

C16H23NO2SSi — CID 15849912

IUPACN-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESC=CCCN(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO2SSi/c1-6-7-12-17(13-14-21(3,4)5)20(18,19)16-10-8-15(2)9-11-16/h6,8-11H,1,7,12H2,2-5H3
InChIKeyQKKPQGSZLUILNA-UHFFFAOYSA-N
MW321.52 g/mol
LogP3.40
Rot. Bonds5

About N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide

N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide (PubChem CID 15849912) has the molecular formula C16H23NO2SSi and a molecular weight of 321.52 g/mol. Its IUPAC name is N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
PubChem CID15849912
Molecular FormulaC16H23NO2SSi
Molecular Weight321.52 g/mol
Exact Mass321.12
IUPAC NameN-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESC=CCCN(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H23NO2SSi/c1-6-7-12-17(13-14-21(3,4)5)20(18,19)16-10-8-15(2)9-11-16/h6,8-11H,1,7,12H2,2-5H3
InChIKeyQKKPQGSZLUILNA-UHFFFAOYSA-N
XLogP3.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.52
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The IUPAC name of N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide (CID 15849912) is N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide.
What is the SMILES notation for N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The canonical SMILES for N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide is C=CCCN(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The InChIKey is QKKPQGSZLUILNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2SSi/c1-6-7-12-17(13-14-21(3,4)5)20(18,19)16-10-8-15(2)9-11-16/h6,8-11H,1,7,12H2,2-5H3.
What are the key properties of N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide has a molecular weight of 321.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide is sourced from PubChem (CID 15849912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).