[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid

C25H37FN2O6SSi — CID 66615175

IUPAC[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid
SMILESCC[Si](CC)(CC)OC(CN(CCO)Cc1ccccc1)c1ccc(F)c(N(C(=O)O)S(C)(=O)=O)c1
InChIInChI=1S/C25H37FN2O6SSi/c1-5-36(6-2,7-3)34-24(19-27(15-16-29)18-20-11-9-8-10-12-20)21-13-14-22(26)23(17-21)28(25(30)31)35(4,32)33/h8-14,17,24,29H,5-7,15-16,18-19H2,1-4H3,(H,30,31)
InChIKeyQYKMYOOWRHMSLT-UHFFFAOYSA-N
MW540.73 g/mol
LogP4.83
Rot. Bonds14

About [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid

[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid (PubChem CID 66615175) has the molecular formula C25H37FN2O6SSi and a molecular weight of 540.73 g/mol. Its IUPAC name is [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid.

Molecular Properties

Compound Name[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid
PubChem CID66615175
Molecular FormulaC25H37FN2O6SSi
Molecular Weight540.73 g/mol
Exact Mass540.21
IUPAC Name[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid
SMILESCC[Si](CC)(CC)OC(CN(CCO)Cc1ccccc1)c1ccc(F)c(N(C(=O)O)S(C)(=O)=O)c1
InChIInChI=1S/C25H37FN2O6SSi/c1-5-36(6-2,7-3)34-24(19-27(15-16-29)18-20-11-9-8-10-12-20)21-13-14-22(26)23(17-21)28(25(30)31)35(4,32)33/h8-14,17,24,29H,5-7,15-16,18-19H2,1-4H3,(H,30,31)
InChIKeyQYKMYOOWRHMSLT-UHFFFAOYSA-N
XLogP4.83
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.73
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid?
The IUPAC name of [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid (CID 66615175) is [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid.
What is the SMILES notation for [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid?
The canonical SMILES for [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid is CC[Si](CC)(CC)OC(CN(CCO)Cc1ccccc1)c1ccc(F)c(N(C(=O)O)S(C)(=O)=O)c1.
What is the InChIKey of [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid?
The InChIKey is QYKMYOOWRHMSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O6SSi/c1-5-36(6-2,7-3)34-24(19-27(15-16-29)18-20-11-9-8-10-12-20)21-13-14-22(26)23(17-21)28(25(30)31)35(4,32)33/h8-14,17,24,29H,5-7,15-16,18-19H2,1-4H3,(H,30,31).
What are the key properties of [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid?
[5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid has a molecular weight of 540.73 g/mol, XLogP of 4.83, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[benzyl(2-hydroxyethyl)amino]-1-triethylsilyloxyethyl]-2-fluorophenyl]-methylsulfonylcarbamic acid is sourced from PubChem (CID 66615175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).