[[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide

C26H35F2NO4SSi — CID 173044362

IUPAC[[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide
SMILESCC(C)(C)[Si](C)(OC1CCC(CC(F)S(=O)(=O)c2ccccc2)(c2ccc(F)cc2)CC1)C(N)=O
InChIInChI=1S/C26H35F2NO4SSi/c1-25(2,3)35(4,24(29)30)33-21-14-16-26(17-15-21,19-10-12-20(27)13-11-19)18-23(28)34(31,32)22-8-6-5-7-9-22/h5-13,21,23H,14-18H2,1-4H3,(H2,29,30)
InChIKeyJDSGVXJRBBTGIP-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.22
Rot. Bonds8

About [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide

[[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide (PubChem CID 173044362) has the molecular formula C26H35F2NO4SSi and a molecular weight of 523.72 g/mol. Its IUPAC name is [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide.

Molecular Properties

Compound Name[[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide
PubChem CID173044362
Molecular FormulaC26H35F2NO4SSi
Molecular Weight523.72 g/mol
Exact Mass523.20
IUPAC Name[[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide
SMILESCC(C)(C)[Si](C)(OC1CCC(CC(F)S(=O)(=O)c2ccccc2)(c2ccc(F)cc2)CC1)C(N)=O
InChIInChI=1S/C26H35F2NO4SSi/c1-25(2,3)35(4,24(29)30)33-21-14-16-26(17-15-21,19-10-12-20(27)13-11-19)18-23(28)34(31,32)22-8-6-5-7-9-22/h5-13,21,23H,14-18H2,1-4H3,(H2,29,30)
InChIKeyJDSGVXJRBBTGIP-UHFFFAOYSA-N
XLogP6.22
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-(Benzenesulfonyl)-3-tert-butylsulfinyl-1-fluoropropan-2-yl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 58380960
Tert-butyl-[4-(1-tert-butylsulfinyl-3-fluoropropan-2-yl)-4-(4-fluorophenyl)cyclohexyl]oxy-dimethylsilane
CID 58380997
2-(Benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethanamine
CID 67075525
N-[(1R)-2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide
CID 67075597
N-[2-(benzenesulfonyl)-1-[4-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)cyclohexyl]-2-fluoroethyl]-2-methylpropane-2-sulfinamide
CID 77221899
[4,4-Bis[(4-methylphenyl)sulfonylmethyl]cyclohexyl]oxy-tert-butyl-dimethylsilane
CID 67385362

Frequently Asked Questions

What is the IUPAC name of [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide?
The IUPAC name of [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide (CID 173044362) is [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide.
What is the SMILES notation for [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide?
The canonical SMILES for [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide is CC(C)(C)[Si](C)(OC1CCC(CC(F)S(=O)(=O)c2ccccc2)(c2ccc(F)cc2)CC1)C(N)=O.
What is the InChIKey of [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide?
The InChIKey is JDSGVXJRBBTGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2NO4SSi/c1-25(2,3)35(4,24(29)30)33-21-14-16-26(17-15-21,19-10-12-20(27)13-11-19)18-23(28)34(31,32)22-8-6-5-7-9-22/h5-13,21,23H,14-18H2,1-4H3,(H2,29,30).
What are the key properties of [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide?
[[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide has a molecular weight of 523.72 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[2-(benzenesulfonyl)-2-fluoroethyl]-4-(4-fluorophenyl)cyclohexyl]oxy-tert-butyl-methylsilyl]formamide is sourced from PubChem (CID 173044362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).