[1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate

C23H32N2O5SSi — CID 54295024

IUPAC[1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCCCCNC(=O)c1c(OS(C)(=O)=O)c(C#N)cc2ccccc12
InChIInChI=1S/C23H32N2O5SSi/c1-23(2,3)32(5,6)29-14-10-9-13-25-22(26)20-19-12-8-7-11-17(19)15-18(16-24)21(20)30-31(4,27)28/h7-8,11-12,15H,9-10,13-14H2,1-6H3,(H,25,26)
InChIKeySAERUEQLBHZWDT-UHFFFAOYSA-N
MW476.67 g/mol
LogP4.58
Rot. Bonds9

About [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate

[1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate (PubChem CID 54295024) has the molecular formula C23H32N2O5SSi and a molecular weight of 476.67 g/mol. Its IUPAC name is [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate
PubChem CID54295024
Molecular FormulaC23H32N2O5SSi
Molecular Weight476.67 g/mol
Exact Mass476.18
IUPAC Name[1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate
SMILESCC(C)(C)[Si](C)(C)OCCCCNC(=O)c1c(OS(C)(=O)=O)c(C#N)cc2ccccc12
InChIInChI=1S/C23H32N2O5SSi/c1-23(2,3)32(5,6)29-14-10-9-13-25-22(26)20-19-12-8-7-11-17(19)15-18(16-24)21(20)30-31(4,27)28/h7-8,11-12,15H,9-10,13-14H2,1-6H3,(H,25,26)
InChIKeySAERUEQLBHZWDT-UHFFFAOYSA-N
XLogP4.58
TPSA105.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate?
The IUPAC name of [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate (CID 54295024) is [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate.
What is the SMILES notation for [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate?
The canonical SMILES for [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate is CC(C)(C)[Si](C)(C)OCCCCNC(=O)c1c(OS(C)(=O)=O)c(C#N)cc2ccccc12.
What is the InChIKey of [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate?
The InChIKey is SAERUEQLBHZWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5SSi/c1-23(2,3)32(5,6)29-14-10-9-13-25-22(26)20-19-12-8-7-11-17(19)15-18(16-24)21(20)30-31(4,27)28/h7-8,11-12,15H,9-10,13-14H2,1-6H3,(H,25,26).
What are the key properties of [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate?
[1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate has a molecular weight of 476.67 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[tert-butyl(dimethyl)silyl]oxybutylcarbamoyl]-3-cyanonaphthalen-2-yl] methanesulfonate is sourced from PubChem (CID 54295024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).