N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide

C18H25NO2SSi — CID 11325479

IUPACN-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESC=C/C=C/CCN(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO2SSi/c1-6-7-8-9-14-19(15-16-23(3,4)5)22(20,21)18-12-10-17(2)11-13-18/h6-8,10-13H,1,9,14H2,2-5H3/b8-7+
InChIKeyLOPLELHKKVDKFJ-BQYQJAHWSA-N
MW347.56 g/mol
LogP3.96
Rot. Bonds6

About N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide

N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide (PubChem CID 11325479) has the molecular formula C18H25NO2SSi and a molecular weight of 347.56 g/mol. Its IUPAC name is N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
PubChem CID11325479
Molecular FormulaC18H25NO2SSi
Molecular Weight347.56 g/mol
Exact Mass347.14
IUPAC NameN-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESC=C/C=C/CCN(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H25NO2SSi/c1-6-7-8-9-14-19(15-16-23(3,4)5)22(20,21)18-12-10-17(2)11-13-18/h6-8,10-13H,1,9,14H2,2-5H3/b8-7+
InChIKeyLOPLELHKKVDKFJ-BQYQJAHWSA-N
XLogP3.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.56
LogP ≤ 53.96
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The IUPAC name of N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide (CID 11325479) is N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide.
What is the SMILES notation for N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The canonical SMILES for N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide is C=C/C=C/CCN(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The InChIKey is LOPLELHKKVDKFJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H25NO2SSi/c1-6-7-8-9-14-19(15-16-23(3,4)5)22(20,21)18-12-10-17(2)11-13-18/h6-8,10-13H,1,9,14H2,2-5H3/b8-7+.
What are the key properties of N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide?
N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide has a molecular weight of 347.56 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-hexa-3,5-dienyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide is sourced from PubChem (CID 11325479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).