2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide

C17H22ClFN2O4S — CID 176696305

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide
SMILESCNC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2OSO
InChIInChI=1S/C17H22ClFN2O4S/c1-20-17-6-4-16(5-7-17,9-14(17)25-26-23)21-15(22)10-24-11-2-3-12(18)13(19)8-11/h2-3,8,14,20,23H,4-7,9-10H2,1H3,(H,21,22)
InChIKeyGHEJZWXHSHRNIA-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.16
Rot. Bonds7

About 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide (PubChem CID 176696305) has the molecular formula C17H22ClFN2O4S and a molecular weight of 404.89 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide
PubChem CID176696305
Molecular FormulaC17H22ClFN2O4S
Molecular Weight404.89 g/mol
Exact Mass404.10
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide
SMILESCNC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2OSO
InChIInChI=1S/C17H22ClFN2O4S/c1-20-17-6-4-16(5-7-17,9-14(17)25-26-23)21-15(22)10-24-11-2-3-12(18)13(19)8-11/h2-3,8,14,20,23H,4-7,9-10H2,1H3,(H,21,22)
InChIKeyGHEJZWXHSHRNIA-UHFFFAOYSA-N
XLogP3.16
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide with MolForge

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Related Compounds

[(2S)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxymethoxyphosphinous acid
CID 170009395
[(2R)-1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] (2S)-2-amino-3-methylbutanoate
CID 162349055
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-fluorophenoxy)acetamide
CID 142585754
[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl] 2-methoxyacetate
CID 167550146
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-[2-hydroxyethyl(methyl)amino]-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585760
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-(2-hydroxyethylamino)-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585886
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorophenyl)acetamide
CID 142585679
2-amino-4-[[1,4-bis[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[2.2.2]octanyl]oxy]-4-oxobutanoic acid
CID 166706767

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide (CID 176696305) is 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide is CNC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2OSO.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide?
The InChIKey is GHEJZWXHSHRNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFN2O4S/c1-20-17-6-4-16(5-7-17,9-14(17)25-26-23)21-15(22)10-24-11-2-3-12(18)13(19)8-11/h2-3,8,14,20,23H,4-7,9-10H2,1H3,(H,21,22).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide has a molecular weight of 404.89 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-hydroxysulfanyloxy-4-(methylamino)-1-bicyclo[2.2.2]octanyl]acetamide is sourced from PubChem (CID 176696305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).