N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide

C22H25NO3SSi — CID 164686074

IUPACN-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide
SMILESC=C=C([C@H](NS(=O)(=O)c1ccc(C)cc1)c1cc2ccccc2o1)[Si](C)(C)C
InChIInChI=1S/C22H25NO3SSi/c1-6-21(28(3,4)5)22(20-15-17-9-7-8-10-19(17)26-20)23-27(24,25)18-13-11-16(2)12-14-18/h7-15,22-23H,1H2,2-5H3/t22-/m1/s1
InChIKeyZNDYYCDMGPVCCJ-JOCHJYFZSA-N
MW411.60 g/mol
LogP5.35
Rot. Bonds6

About N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide

N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide (PubChem CID 164686074) has the molecular formula C22H25NO3SSi and a molecular weight of 411.60 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide
PubChem CID164686074
Molecular FormulaC22H25NO3SSi
Molecular Weight411.60 g/mol
Exact Mass411.13
IUPAC NameN-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide
SMILESC=C=C([C@H](NS(=O)(=O)c1ccc(C)cc1)c1cc2ccccc2o1)[Si](C)(C)C
InChIInChI=1S/C22H25NO3SSi/c1-6-21(28(3,4)5)22(20-15-17-9-7-8-10-19(17)26-20)23-27(24,25)18-13-11-16(2)12-14-18/h7-15,22-23H,1H2,2-5H3/t22-/m1/s1
InChIKeyZNDYYCDMGPVCCJ-JOCHJYFZSA-N
XLogP5.35
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-1-benzofuran-2-yl-(4-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 134953908
4-methyl-N-[(1R)-1-[4-(trifluoromethyl)phenyl]-2-trimethylsilylbuta-2,3-dienyl]benzenesulfonamide
CID 164685083
methyl (2S)-3-(1-benzofuran-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 122404349
ethyl 4-[[(1S)-1-(1-benzofuran-2-yl)ethyl]sulfamoyl]benzoate
CID 9189690
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 9189772
3-N-[1-(1-benzofuran-2-yl)ethyl]benzene-1,3-disulfonamide
CID 86916872
N-[(1R)-2-cyano-1-(furan-2-yl)prop-2-enyl]-4-methylbenzenesulfonamide
CID 134946791
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-4-[[(2S)-1-methoxypropan-2-yl]sulfamoyl]benzamide
CID 9367554
2-[1-(1-benzofuran-2-yl)ethylsulfamoyl]propanoic acid
CID 61454837
2-[[4-[4-[2-(1-benzofuran-2-yl)ethenyl]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 74349688
1-(1-benzofuran-2-yl)ethanesulfonic acid
CID 87653215
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 51579914

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide (CID 164686074) is N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide is C=C=C([C@H](NS(=O)(=O)c1ccc(C)cc1)c1cc2ccccc2o1)[Si](C)(C)C.
What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide?
The InChIKey is ZNDYYCDMGPVCCJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25NO3SSi/c1-6-21(28(3,4)5)22(20-15-17-9-7-8-10-19(17)26-20)23-27(24,25)18-13-11-16(2)12-14-18/h7-15,22-23H,1H2,2-5H3/t22-/m1/s1.
What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide?
N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide has a molecular weight of 411.60 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1-benzofuran-2-yl)-2-trimethylsilylbuta-2,3-dienyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164686074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).