[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid

C22H26ClFN2O5S — CID 22268136

IUPAC[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
SMILESCCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)O
InChIInChI=1S/C22H26ClFN2O5S/c1-2-20-13-25(12-16-3-6-19(24)7-4-16)9-10-26(20)22(27)14-31-21-8-5-18(23)11-17(21)15-32(28,29)30/h3-8,11,20H,2,9-10,12-15H2,1H3,(H,28,29,30)
InChIKeyFOGJDLMHPLVIQV-UHFFFAOYSA-N
MW484.98 g/mol
LogP3.37
Rot. Bonds8

About [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid

[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (PubChem CID 22268136) has the molecular formula C22H26ClFN2O5S and a molecular weight of 484.98 g/mol. Its IUPAC name is [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
PubChem CID22268136
Molecular FormulaC22H26ClFN2O5S
Molecular Weight484.98 g/mol
Exact Mass484.12
IUPAC Name[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
SMILESCCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)O
InChIInChI=1S/C22H26ClFN2O5S/c1-2-20-13-25(12-16-3-6-19(24)7-4-16)9-10-26(20)22(27)14-31-21-8-5-18(23)11-17(21)15-32(28,29)30/h3-8,11,20H,2,9-10,12-15H2,1H3,(H,28,29,30)
InChIKeyFOGJDLMHPLVIQV-UHFFFAOYSA-N
XLogP3.37
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10300543
[5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 87963905
[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268159
2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 18768109
5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
CID 11775459
[5-bromo-2-[2-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268101
2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10164006
1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782147
1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782146
sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
CID 87996843
1-[(2S)-2-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 57123213
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The IUPAC name of [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (CID 22268136) is [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.
What is the SMILES notation for [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The canonical SMILES for [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is CCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)O.
What is the InChIKey of [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The InChIKey is FOGJDLMHPLVIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFN2O5S/c1-2-20-13-25(12-16-3-6-19(24)7-4-16)9-10-26(20)22(27)14-31-21-8-5-18(23)11-17(21)15-32(28,29)30/h3-8,11,20H,2,9-10,12-15H2,1H3,(H,28,29,30).
What are the key properties of [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid has a molecular weight of 484.98 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 22268136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).