4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide

C23H29NO2SSi — CID 101488131

IUPAC4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESC=C(C)CC(c1ccccc1)N(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO2SSi/c1-19(2)18-23(21-10-8-7-9-11-21)24(16-17-28(4,5)6)27(25,26)22-14-12-20(3)13-15-22/h7-15,23H,1,18H2,2-6H3
InChIKeyBEXJXBMSKDFUQP-UHFFFAOYSA-N
MW411.64 g/mol
LogP5.53
Rot. Bonds6

About 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide

4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide (PubChem CID 101488131) has the molecular formula C23H29NO2SSi and a molecular weight of 411.64 g/mol. Its IUPAC name is 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide
PubChem CID101488131
Molecular FormulaC23H29NO2SSi
Molecular Weight411.64 g/mol
Exact Mass411.17
IUPAC Name4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESC=C(C)CC(c1ccccc1)N(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO2SSi/c1-19(2)18-23(21-10-8-7-9-11-21)24(16-17-28(4,5)6)27(25,26)22-14-12-20(3)13-15-22/h7-15,23H,1,18H2,2-6H3
InChIKeyBEXJXBMSKDFUQP-UHFFFAOYSA-N
XLogP5.53
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.64
LogP ≤ 55.53
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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Related Compounds

N-[(2-bromophenyl)methyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 102177565
N-[(Z)-4-[dimethyl(phenyl)silyl]but-3-enyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 101488130
N-[(E)-4-hydroxybut-2-enyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylbenzenesulfonamide
CID 102266545
N-benzyl-N-[(2S,3R)-3-hydroxy-1-phenyl-5-trimethylsilylpent-4-yn-2-yl]-4-methylbenzenesulfonamide
CID 10896283
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 138978700
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-[2-(benzenesulfonyl)buta-2,3-dienyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 102175793
1-methyl-4-(2-methyl-3-phenylhepta-1,6-dien-4-yl)sulfonylbenzene
CID 25016640
4-methyl-N-(4-phenylbuta-2,3-dienyl)-N-(3-trimethylsilylprop-2-ynyl)benzenesulfonamide
CID 102343046
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 102151911
4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide
CID 102336617

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide (CID 101488131) is 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide is C=C(C)CC(c1ccccc1)N(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The InChIKey is BEXJXBMSKDFUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2SSi/c1-19(2)18-23(21-10-8-7-9-11-21)24(16-17-28(4,5)6)27(25,26)22-14-12-20(3)13-15-22/h7-15,23H,1,18H2,2-6H3.
What are the key properties of 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide?
4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide has a molecular weight of 411.64 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide is sourced from PubChem (CID 101488131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).