N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide

C25H41NO3SSi — CID 134946885

IUPACN-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCN(CC=C=CC(C)(C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H41NO3SSi/c1-21(2)17-20-26(30(27,28)23-15-13-22(3)14-16-23)19-12-11-18-25(7,8)29-31(9,10)24(4,5)6/h12-18H,19-20H2,1-10H3
InChIKeyHPUJFJIMBUBYOC-UHFFFAOYSA-N
MW463.76 g/mol
LogP6.46
Rot. Bonds9

About N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide

N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (PubChem CID 134946885) has the molecular formula C25H41NO3SSi and a molecular weight of 463.76 g/mol. Its IUPAC name is N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
PubChem CID134946885
Molecular FormulaC25H41NO3SSi
Molecular Weight463.76 g/mol
Exact Mass463.26
IUPAC NameN-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide
SMILESCC(C)=CCN(CC=C=CC(C)(C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H41NO3SSi/c1-21(2)17-20-26(30(27,28)23-15-13-22(3)14-16-23)19-12-11-18-25(7,8)29-31(9,10)24(4,5)6/h12-18H,19-20H2,1-10H3
InChIKeyHPUJFJIMBUBYOC-UHFFFAOYSA-N
XLogP6.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.76
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The IUPAC name of N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide (CID 134946885) is N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide.
What is the SMILES notation for N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The canonical SMILES for N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is CC(C)=CCN(CC=C=CC(C)(C)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
The InChIKey is HPUJFJIMBUBYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO3SSi/c1-21(2)17-20-26(30(27,28)23-15-13-22(3)14-16-23)19-12-11-18-25(7,8)29-31(9,10)24(4,5)6/h12-18H,19-20H2,1-10H3.
What are the key properties of N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide?
N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide has a molecular weight of 463.76 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[tert-butyl(dimethyl)silyl]oxy-5-methylhexa-2,3-dienyl]-4-methyl-N-(3-methylbut-2-enyl)benzenesulfonamide is sourced from PubChem (CID 134946885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).