4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide

C26H31NO4SSi — CID 12031116

IUPAC4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#C[Si](C)(C)C)c2ccccc2C#CCOC2CCCCO2)cc1
InChIInChI=1S/C26H31NO4SSi/c1-22-14-16-24(17-15-22)32(28,29)27(18-21-33(2,3)4)25-12-6-5-10-23(25)11-9-20-31-26-13-7-8-19-30-26/h5-6,10,12,14-17,26H,7-8,13,19-20H2,1-4H3
InChIKeyHIPBRNWUQINZPO-UHFFFAOYSA-N
MW481.69 g/mol
LogP4.92
Rot. Bonds5

About 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide

4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide (PubChem CID 12031116) has the molecular formula C26H31NO4SSi and a molecular weight of 481.69 g/mol. Its IUPAC name is 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
PubChem CID12031116
Molecular FormulaC26H31NO4SSi
Molecular Weight481.69 g/mol
Exact Mass481.17
IUPAC Name4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#C[Si](C)(C)C)c2ccccc2C#CCOC2CCCCO2)cc1
InChIInChI=1S/C26H31NO4SSi/c1-22-14-16-24(17-15-22)32(28,29)27(18-21-33(2,3)4)25-12-6-5-10-23(25)11-9-20-31-26-13-7-8-19-30-26/h5-6,10,12,14-17,26H,7-8,13,19-20H2,1-4H3
InChIKeyHIPBRNWUQINZPO-UHFFFAOYSA-N
XLogP4.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.69
LogP ≤ 54.92
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide
CID 50936633
2-(3-naphthalen-1-ylprop-2-ynoxy)oxane
CID 146003722
[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]methanol
CID 15647828
4-methyl-N-prop-1-ynyl-N-(2-prop-1-ynylphenyl)benzenesulfonamide
CID 50936629
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
2-ethyl-6-[3-(oxan-2-yloxy)prop-1-ynyl]pyridine
CID 155226523
2-[10-(4-methylphenoxy)deca-2,5,8-triynoxy]oxane
CID 19849488
2-[[2-[3-[3-[2-(oxan-2-yloxymethyl)phenyl]prop-2-ynoxy]prop-1-ynyl]phenyl]methoxy]oxane
CID 71520522
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
2-[3-(4-fluoro-3-methylphenyl)prop-2-ynoxy]oxane
CID 59407505
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide (CID 12031116) is 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#C[Si](C)(C)C)c2ccccc2C#CCOC2CCCCO2)cc1.
What is the InChIKey of 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide?
The InChIKey is HIPBRNWUQINZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4SSi/c1-22-14-16-24(17-15-22)32(28,29)27(18-21-33(2,3)4)25-12-6-5-10-23(25)11-9-20-31-26-13-7-8-19-30-26/h5-6,10,12,14-17,26H,7-8,13,19-20H2,1-4H3.
What are the key properties of 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide?
4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide has a molecular weight of 481.69 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide is sourced from PubChem (CID 12031116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).