4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide

C28H27NO4SSi — CID 177149475

IUPAC4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#C[Si](C)(C)C)c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)cc1
InChIInChI=1S/C28H27NO4SSi/c1-20-10-13-24(14-11-20)34(31,32)29(16-17-35(3,4)5)23-12-15-27-22(18-23)19-26(28(30)33-27)25-9-7-6-8-21(25)2/h6-15,18-19H,1-5H3
InChIKeyUHCKRGKMAUXFFW-UHFFFAOYSA-N
MW501.68 g/mol
LogP6.11
Rot. Bonds4

About 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide

4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide (PubChem CID 177149475) has the molecular formula C28H27NO4SSi and a molecular weight of 501.68 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
PubChem CID177149475
Molecular FormulaC28H27NO4SSi
Molecular Weight501.68 g/mol
Exact Mass501.14
IUPAC Name4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#C[Si](C)(C)C)c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)cc1
InChIInChI=1S/C28H27NO4SSi/c1-20-10-13-24(14-11-20)34(31,32)29(16-17-35(3,4)5)23-12-15-27-22(18-23)19-26(28(30)33-27)25-9-7-6-8-21(25)2/h6-15,18-19H,1-5H3
InChIKeyUHCKRGKMAUXFFW-UHFFFAOYSA-N
XLogP6.11
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.68
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149644
N-(2-hydroxyethylsulfonyl)-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149544
N-[4-(3,3-dihydroxypropyl)phenyl]sulfonyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide
CID 177149465
4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-phenylmethoxyethylsulfonyl)benzenesulfonamide
CID 177149536
N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonyl-2-phenylmethoxyacetamide
CID 177149592
4-methyl-N-[3-(4-methylphenyl)-2-oxochromen-6-yl]-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149610
N-[3-(4-methoxyphenyl)-2-oxochromen-6-yl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149570
4-methyl-N-(4-methylphenyl)sulfonyl-N-[2-oxo-3-(2-phenylethynyl)chromen-6-yl]benzenesulfonamide
CID 177149553
N-(3-formyl-2-oxochromen-6-yl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149604
N-(azetidin-3-yl)-4-methyl-N-[3-(3-methylphenyl)-2-oxochromen-6-yl]benzenesulfonamide;hydrochloride
CID 177149622
N-cyclohexyl-4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-8-yl]benzenesulfonamide
CID 177149490
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-oxochromene-3-carboxamide
CID 19212556

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide (CID 177149475) is 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#C[Si](C)(C)C)c2ccc3oc(=O)c(-c4ccccc4C)cc3c2)cc1.
What is the InChIKey of 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The InChIKey is UHCKRGKMAUXFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4SSi/c1-20-10-13-24(14-11-20)34(31,32)29(16-17-35(3,4)5)23-12-15-27-22(18-23)19-26(28(30)33-27)25-9-7-6-8-21(25)2/h6-15,18-19H,1-5H3.
What are the key properties of 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide?
4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide has a molecular weight of 501.68 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(2-methylphenyl)-2-oxochromen-6-yl]-N-(2-trimethylsilylethynyl)benzenesulfonamide is sourced from PubChem (CID 177149475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).