4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide

C23H27NO2SSi — CID 102343046

IUPAC4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#C[Si](C)(C)C)CC=C=Cc2ccccc2)cc1
InChIInChI=1S/C23H27NO2SSi/c1-21-14-16-23(17-15-21)27(25,26)24(19-10-20-28(2,3)4)18-9-8-13-22-11-6-5-7-12-22/h5-7,9,11-17H,18-19H2,1-4H3
InChIKeyBVFDVBHEVOFLFC-UHFFFAOYSA-N
MW409.63 g/mol
LogP4.74
Rot. Bonds6

About 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide

4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide (PubChem CID 102343046) has the molecular formula C23H27NO2SSi and a molecular weight of 409.63 g/mol. Its IUPAC name is 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
PubChem CID102343046
Molecular FormulaC23H27NO2SSi
Molecular Weight409.63 g/mol
Exact Mass409.15
IUPAC Name4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CC#C[Si](C)(C)C)CC=C=Cc2ccccc2)cc1
InChIInChI=1S/C23H27NO2SSi/c1-21-14-16-23(17-15-21)27(25,26)24(19-10-20-28(2,3)4)18-9-8-13-22-11-6-5-7-12-22/h5-7,9,11-17H,18-19H2,1-4H3
InChIKeyBVFDVBHEVOFLFC-UHFFFAOYSA-N
XLogP4.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.63
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzenesulfonyl)hexa-3,4-dienyl]-4-methyl-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
CID 11627480
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 46188827
N-but-2-ynyl-N-(3-cyclohexylideneprop-2-enyl)-4-methylbenzenesulfonamide
CID 134867106
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
4-methyl-N,N-bis(5-triethylsilylpenta-2,4-diynyl)benzenesulfonamide
CID 102584689
4-methyl-N-prop-2-enyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ynyl]benzenesulfonamide
CID 11337825
N-but-2-ynyl-N-[(Z)-4-hydroxybut-2-enyl]-4-methylbenzenesulfonamide
CID 135020225
N-(3-cyclopropylprop-2-ynyl)-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 135078346
N-(5,5-diphenylpent-4-en-2-ynyl)-4-methyl-N-[(2E)-penta-2,4-dienyl]benzenesulfonamide
CID 46176955
4-methyl-N-(3-naphthalen-1-ylprop-2-ynyl)-N-prop-2-enylbenzenesulfonamide
CID 102032373
N-but-3-enyl-4-methyl-N-(3-phenylprop-2-ynyl)benzenesulfonamide
CID 135077522
1-methyl-4-(3-phenylpropa-1,2-dienyl)benzene
CID 10262404

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide (CID 102343046) is 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC#C[Si](C)(C)C)CC=C=Cc2ccccc2)cc1.
What is the InChIKey of 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide?
The InChIKey is BVFDVBHEVOFLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2SSi/c1-21-14-16-23(17-15-21)27(25,26)24(19-10-20-28(2,3)4)18-9-8-13-22-11-6-5-7-12-22/h5-7,9,11-17H,18-19H2,1-4H3.
What are the key properties of 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide?
4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide has a molecular weight of 409.63 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide is sourced from PubChem (CID 102343046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).