1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane

C22H28ClFO3S — CID 166761434

IUPAC1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane
SMILESO=S(=O)(c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C1CCCC1
InChIInChI=1S/C22H28ClFO3S/c23-18-8-21(28(25,26)17-3-1-2-4-17)19(24)9-20(18)27-13-22-10-14-5-15(11-22)7-16(6-14)12-22/h8-9,14-17H,1-7,10-13H2
InChIKeyBBWLXGVHENWIFF-UHFFFAOYSA-N
MW426.98 g/mol
LogP5.79
Rot. Bonds5

About 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane

1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane (PubChem CID 166761434) has the molecular formula C22H28ClFO3S and a molecular weight of 426.98 g/mol. Its IUPAC name is 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane.

Molecular Properties

Compound Name1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane
PubChem CID166761434
Molecular FormulaC22H28ClFO3S
Molecular Weight426.98 g/mol
Exact Mass426.14
IUPAC Name1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane
SMILESO=S(=O)(c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C1CCCC1
InChIInChI=1S/C22H28ClFO3S/c23-18-8-21(28(25,26)17-3-1-2-4-17)19(24)9-20(18)27-13-22-10-14-5-15(11-22)7-16(6-14)12-22/h8-9,14-17H,1-7,10-13H2
InChIKeyBBWLXGVHENWIFF-UHFFFAOYSA-N
XLogP5.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.98
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoic acid
CID 86702859
cis-(1R,2S)-2-[4-(1-adamantylmethoxy)-5-chloro-2-fluorobenzoyl]cyclopentane-1-carboxylic acid
CID 126636587
2-[[4-(1-adamantylmethoxy)-5-chloro-2-fluorophenyl]methyl]cyclopentane-1-carboxylic acid
CID 148941051
4-(1-adamantylmethoxy)-N-cyclopropylsulfonyl-5-(2,2-difluorocyclopropyl)-2-fluorobenzamide
CID 86703602
1-[5-chloro-4-[(3-chloro-1-adamantyl)methoxy]-2-fluorophenyl]ethanone
CID 123816292
[5-chloro-4-[(3-ethyl-7-methyl-3-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorophenyl]-cyclopentylmethanone
CID 126636591
1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-2-methylsulfonylethanone
CID 149376902
4-(1-adamantylmethoxy)-5-ethyl-2-fluorobenzoic acid
CID 86702897
methyl 2-[5-chloro-2-fluoro-4-[[(3S,7R)-5-methyl-5-tricyclo[5.1.0.01,3]octanyl]methoxy]phenyl]sulfonylcyclopentane-1-carboxylate
CID 166761463
4-(1-adamantylmethoxy)-2,5-difluoro-N-methylsulfonylbenzamide
CID 91809327
1-[4-(1-adamantylmethoxy)-5-ethyl-2-fluorophenyl]ethanone
CID 123713237
2-(1-adamantylmethoxy)benzenesulfonic acid
CID 87413241

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane?
The IUPAC name of 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane (CID 166761434) is 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane.
What is the SMILES notation for 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane?
The canonical SMILES for 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane is O=S(=O)(c1cc(Cl)c(OCC23CC4CC(CC(C4)C2)C3)cc1F)C1CCCC1.
What is the InChIKey of 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane?
The InChIKey is BBWLXGVHENWIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFO3S/c23-18-8-21(28(25,26)17-3-1-2-4-17)19(24)9-20(18)27-13-22-10-14-5-15(11-22)7-16(6-14)12-22/h8-9,14-17H,1-7,10-13H2.
What are the key properties of 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane?
1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane has a molecular weight of 426.98 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-cyclopentylsulfonyl-5-fluorophenoxy)methyl]adamantane is sourced from PubChem (CID 166761434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).