tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate

C34H43FN2O6SSi — CID 66868211

IUPACtert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CN(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C34H43FN2O6SSi/c1-33(2,3)43-32(38)24-41-31-17-12-26(21-30(31)27-11-9-10-25(20-27)22-36)23-37(18-19-42-45(7,8)34(4,5)6)44(39,40)29-15-13-28(35)14-16-29/h9-17,20-21H,18-19,23-24H2,1-8H3
InChIKeyZWDBHVZSUXCNFB-UHFFFAOYSA-N
MW654.88 g/mol
LogP7.30
Rot. Bonds12

About tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate

tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate (PubChem CID 66868211) has the molecular formula C34H43FN2O6SSi and a molecular weight of 654.88 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate
PubChem CID66868211
Molecular FormulaC34H43FN2O6SSi
Molecular Weight654.88 g/mol
Exact Mass654.26
IUPAC Nametert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(CN(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1-c1cccc(C#N)c1
InChIInChI=1S/C34H43FN2O6SSi/c1-33(2,3)43-32(38)24-41-31-17-12-26(21-30(31)27-11-9-10-25(20-27)22-36)23-37(18-19-42-45(7,8)34(4,5)6)44(39,40)29-15-13-28(35)14-16-29/h9-17,20-21H,18-19,23-24H2,1-8H3
InChIKeyZWDBHVZSUXCNFB-UHFFFAOYSA-N
XLogP7.30
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate (CID 66868211) is tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(CN(CCO[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1-c1cccc(C#N)c1.
What is the InChIKey of tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate?
The InChIKey is ZWDBHVZSUXCNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN2O6SSi/c1-33(2,3)43-32(38)24-41-31-17-12-26(21-30(31)27-11-9-10-25(20-27)22-36)23-37(18-19-42-45(7,8)34(4,5)6)44(39,40)29-15-13-28(35)14-16-29/h9-17,20-21H,18-19,23-24H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate?
tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate has a molecular weight of 654.88 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-(4-fluorophenyl)sulfonylamino]methyl]-2-(3-cyanophenyl)phenoxy]acetate is sourced from PubChem (CID 66868211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).