4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide

C30H33NO5SSi — CID 50936633

IUPAC4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#Cc2ccc(COC3CCCCO3)o2)c2ccccc2C#C[Si](C)(C)C)cc1
InChIInChI=1S/C30H33NO5SSi/c1-24-12-16-28(17-13-24)37(32,33)31(29-10-6-5-9-25(29)19-22-38(2,3)4)20-18-26-14-15-27(36-26)23-35-30-11-7-8-21-34-30/h5-6,9-10,12-17,30H,7-8,11,21,23H2,1-4H3
InChIKeyMBZRAROVAAKNGN-UHFFFAOYSA-N
MW547.75 g/mol
LogP6.06
Rot. Bonds6

About 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide

4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide (PubChem CID 50936633) has the molecular formula C30H33NO5SSi and a molecular weight of 547.75 g/mol. Its IUPAC name is 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide
PubChem CID50936633
Molecular FormulaC30H33NO5SSi
Molecular Weight547.75 g/mol
Exact Mass547.18
IUPAC Name4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#Cc2ccc(COC3CCCCO3)o2)c2ccccc2C#C[Si](C)(C)C)cc1
InChIInChI=1S/C30H33NO5SSi/c1-24-12-16-28(17-13-24)37(32,33)31(29-10-6-5-9-25(29)19-22-38(2,3)4)20-18-26-14-15-27(36-26)23-35-30-11-7-8-21-34-30/h5-6,9-10,12-17,30H,7-8,11,21,23H2,1-4H3
InChIKeyMBZRAROVAAKNGN-UHFFFAOYSA-N
XLogP6.06
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-(oxan-2-yloxy)prop-1-ynyl]phenyl]-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 12031116
tert-butyl 5-[2-(2-ethynyl-N-(4-methylphenyl)sulfonylanilino)ethynyl]furan-2-carboxylate
CID 50936660
4-methyl-N-prop-1-ynyl-N-(2-prop-1-ynylphenyl)benzenesulfonamide
CID 50936629
[(2S)-3-(oxan-2-yloxy)-2-phenylmethoxypropyl] 4-methylbenzenesulfonate
CID 10251580
8-(oxan-2-yloxy)octyl 4-methylbenzenesulfonate
CID 11361125
8-[8-(oxan-2-yloxy)octoxy]octyl 4-methylbenzenesulfonate
CID 10815638
2-[2-(oxan-2-yloxy)ethyldisulfanyl]ethyl 4-methylbenzenesulfonate
CID 91809459
2-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 177266304
2-[(4-methylphenyl)methoxy]oxolane
CID 11745476
deuteriophosphane;5-hydroxy-2-(hydroxymethyl)pyran-4-one;5-hydroxy-2-(oxan-2-yloxymethyl)pyran-4-one;4-methylbenzenesulfonic acid
CID 158805149
2-[[2-[3-[3-[2-(oxan-2-yloxymethyl)phenyl]prop-2-ynoxy]prop-1-ynyl]phenyl]methoxy]oxane
CID 71520522
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 126337837

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide (CID 50936633) is 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#Cc2ccc(COC3CCCCO3)o2)c2ccccc2C#C[Si](C)(C)C)cc1.
What is the InChIKey of 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide?
The InChIKey is MBZRAROVAAKNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5SSi/c1-24-12-16-28(17-13-24)37(32,33)31(29-10-6-5-9-25(29)19-22-38(2,3)4)20-18-26-14-15-27(36-26)23-35-30-11-7-8-21-34-30/h5-6,9-10,12-17,30H,7-8,11,21,23H2,1-4H3.
What are the key properties of 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide?
4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide has a molecular weight of 547.75 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[5-(oxan-2-yloxymethyl)furan-2-yl]ethynyl]-N-[2-(2-trimethylsilylethynyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 50936633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).