4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide

C29H34N2O4S2Si — CID 138978700

IUPAC4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1CN(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34N2O4S2Si/c1-7-20-31(37(34,35)28-18-14-25(3)15-19-28)29-11-9-8-10-26(29)23-30(21-22-38(4,5)6)36(32,33)27-16-12-24(2)13-17-27/h7-19H,1,20,23H2,2-6H3
InChIKeyZOPZDRKYNNFBDR-UHFFFAOYSA-N
MW566.82 g/mol
LogP5.71
Rot. Bonds9

About 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide

4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 138978700) has the molecular formula C29H34N2O4S2Si and a molecular weight of 566.82 g/mol. Its IUPAC name is 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID138978700
Molecular FormulaC29H34N2O4S2Si
Molecular Weight566.82 g/mol
Exact Mass566.17
IUPAC Name4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccccc1CN(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H34N2O4S2Si/c1-7-20-31(37(34,35)28-18-14-25(3)15-19-28)29-11-9-8-10-26(29)23-30(21-22-38(4,5)6)36(32,33)27-16-12-24(2)13-17-27/h7-19H,1,20,23H2,2-6H3
InChIKeyZOPZDRKYNNFBDR-UHFFFAOYSA-N
XLogP5.71
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.82
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-ethylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100515606
N-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 132517238
N-[2-[1-[tert-butyl(dimethyl)silyl]oxyethenyl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11212940
4-methyl-N-[2-[4-[(4-methylphenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-N-prop-2-enylbenzenesulfonamide
CID 2801095
N-[(2-ethenylphenyl)methyl]-4-methyl-N-(2-phenylethynyl)benzenesulfonamide
CID 138981143
N-[(Z)-4-[dimethyl(phenyl)silyl]but-3-enyl]-4-methyl-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 101488130
N-[2-[4-[(2-chlorophenyl)methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 2801093
4-methyl-N-(3-phenyl-1,2-oxazol-5-yl)-N-prop-2-enylbenzenesulfonamide
CID 101458711
ethyl (E)-2-bromo-3-[2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]phenyl]prop-2-enoate
CID 11705349
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N-(4-methylphenyl)-N-prop-2-enylnaphthalene-2-sulfonamide
CID 100530275

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide (CID 138978700) is 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccccc1CN(C#C[Si](C)(C)C)S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is ZOPZDRKYNNFBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4S2Si/c1-7-20-31(37(34,35)28-18-14-25(3)15-19-28)29-11-9-8-10-26(29)23-30(21-22-38(4,5)6)36(32,33)27-16-12-24(2)13-17-27/h7-19H,1,20,23H2,2-6H3.
What are the key properties of 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide?
4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 566.82 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[[(4-methylphenyl)sulfonyl-(2-trimethylsilylethynyl)amino]methyl]phenyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 138978700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).