2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine

C26H37F2NO3SSi — CID 67075525

IUPAC2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine
SMILESCC(C)(C)[Si](C)(C)OC1CCC(c2ccc(F)cc2)(C(N)C(F)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H37F2NO3SSi/c1-25(2,3)34(4,5)32-21-15-17-26(18-16-21,19-11-13-20(27)14-12-19)23(29)24(28)33(30,31)22-9-7-6-8-10-22/h6-14,21,23-24H,15-18,29H2,1-5H3
InChIKeyXGXAAIFVIIBJPI-UHFFFAOYSA-N
MW509.74 g/mol
LogP6.12
Rot. Bonds7

About 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine

2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine (PubChem CID 67075525) has the molecular formula C26H37F2NO3SSi and a molecular weight of 509.74 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine
PubChem CID67075525
Molecular FormulaC26H37F2NO3SSi
Molecular Weight509.74 g/mol
Exact Mass509.22
IUPAC Name2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine
SMILESCC(C)(C)[Si](C)(C)OC1CCC(c2ccc(F)cc2)(C(N)C(F)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C26H37F2NO3SSi/c1-25(2,3)34(4,5)32-21-15-17-26(18-16-21,19-11-13-20(27)14-12-19)23(29)24(28)33(30,31)22-9-7-6-8-10-22/h6-14,21,23-24H,15-18,29H2,1-5H3
InChIKeyXGXAAIFVIIBJPI-UHFFFAOYSA-N
XLogP6.12
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 56.12
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 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine?
The IUPAC name of 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine (CID 67075525) is 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine?
The canonical SMILES for 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine is CC(C)(C)[Si](C)(C)OC1CCC(c2ccc(F)cc2)(C(N)C(F)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine?
The InChIKey is XGXAAIFVIIBJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37F2NO3SSi/c1-25(2,3)34(4,5)32-21-15-17-26(18-16-21,19-11-13-20(27)14-12-19)23(29)24(28)33(30,31)22-9-7-6-8-10-22/h6-14,21,23-24H,15-18,29H2,1-5H3.
What are the key properties of 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine?
2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine has a molecular weight of 509.74 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine is sourced from PubChem (CID 67075525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).