tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate

C23H39FN2O4SSi — CID 174041563

IUPACtert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate
SMILESCC(c1ccc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)c(F)c1)N(C(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C23H39FN2O4SSi/c1-16(26(18-11-10-12-18)21(27)30-22(2,3)4)17-13-14-20(19(24)15-17)31(28,29)25-32(8,9)23(5,6)7/h13-16,18,25H,10-12H2,1-9H3
InChIKeyKWDUCAKKMOQGOW-UHFFFAOYSA-N
MW486.73 g/mol
LogP5.96
Rot. Bonds6

About tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate

tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate (PubChem CID 174041563) has the molecular formula C23H39FN2O4SSi and a molecular weight of 486.73 g/mol. Its IUPAC name is tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate
PubChem CID174041563
Molecular FormulaC23H39FN2O4SSi
Molecular Weight486.73 g/mol
Exact Mass486.24
IUPAC Nametert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate
SMILESCC(c1ccc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)c(F)c1)N(C(=O)OC(C)(C)C)C1CCC1
InChIInChI=1S/C23H39FN2O4SSi/c1-16(26(18-11-10-12-18)21(27)30-22(2,3)4)17-13-14-20(19(24)15-17)31(28,29)25-32(8,9)23(5,6)7/h13-16,18,25H,10-12H2,1-9H3
InChIKeyKWDUCAKKMOQGOW-UHFFFAOYSA-N
XLogP5.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate?
The IUPAC name of tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate (CID 174041563) is tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate?
The canonical SMILES for tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate is CC(c1ccc(S(=O)(=O)N[Si](C)(C)C(C)(C)C)c(F)c1)N(C(=O)OC(C)(C)C)C1CCC1.
What is the InChIKey of tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate?
The InChIKey is KWDUCAKKMOQGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39FN2O4SSi/c1-16(26(18-11-10-12-18)21(27)30-22(2,3)4)17-13-14-20(19(24)15-17)31(28,29)25-32(8,9)23(5,6)7/h13-16,18,25H,10-12H2,1-9H3.
What are the key properties of tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate?
tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate has a molecular weight of 486.73 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-[[tert-butyl(dimethyl)silyl]sulfamoyl]-3-fluorophenyl]ethyl]-N-cyclobutylcarbamate is sourced from PubChem (CID 174041563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).