N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide

C13H18ClNO3SSi — CID 91697214

IUPACN-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide
SMILESC=CCC(=O)N([Si](C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3SSi/c1-5-6-13(16)15(20(2,3)4)19(17,18)12-9-7-11(14)8-10-12/h5,7-10H,1,6H2,2-4H3
InChIKeyZKRFMKGQXSRGSX-UHFFFAOYSA-N
MW331.90 g/mol
LogP3.27
Rot. Bonds5

About N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide

N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide (PubChem CID 91697214) has the molecular formula C13H18ClNO3SSi and a molecular weight of 331.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide
PubChem CID91697214
Molecular FormulaC13H18ClNO3SSi
Molecular Weight331.90 g/mol
Exact Mass331.05
IUPAC NameN-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide
SMILESC=CCC(=O)N([Si](C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H18ClNO3SSi/c1-5-6-13(16)15(20(2,3)4)19(17,18)12-9-7-11(14)8-10-12/h5,7-10H,1,6H2,2-4H3
InChIKeyZKRFMKGQXSRGSX-UHFFFAOYSA-N
XLogP3.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.90
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide (CID 91697214) is N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide is C=CCC(=O)N([Si](C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide?
The InChIKey is ZKRFMKGQXSRGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3SSi/c1-5-6-13(16)15(20(2,3)4)19(17,18)12-9-7-11(14)8-10-12/h5,7-10H,1,6H2,2-4H3.
What are the key properties of N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide?
N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide has a molecular weight of 331.90 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-N-trimethylsilylbut-3-enamide is sourced from PubChem (CID 91697214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).