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

C23H28ClFN2O5S — CID 10300543

IUPAC2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
SMILESCC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1CCS(=O)(=O)O
InChIInChI=1S/C23H28ClFN2O5S/c1-2-21-15-26(14-17-3-6-20(25)7-4-17)10-11-27(21)23(28)16-32-22-8-5-19(24)13-18(22)9-12-33(29,30)31/h3-8,13,21H,2,9-12,14-16H2,1H3,(H,29,30,31)/t21-/m1/s1
InChIKeyIWMGJPOYBLSWNP-OAQYLSRUSA-N
MW499.00 g/mol
LogP3.41
Rot. Bonds9

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

2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid (PubChem CID 10300543) has the molecular formula C23H28ClFN2O5S and a molecular weight of 499.00 g/mol. Its IUPAC name is 2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
PubChem CID10300543
Molecular FormulaC23H28ClFN2O5S
Molecular Weight499.00 g/mol
Exact Mass498.14
IUPAC Name2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
SMILESCC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1CCS(=O)(=O)O
InChIInChI=1S/C23H28ClFN2O5S/c1-2-21-15-26(14-17-3-6-20(25)7-4-17)10-11-27(21)23(28)16-32-22-8-5-19(24)13-18(22)9-12-33(29,30)31/h3-8,13,21H,2,9-12,14-16H2,1H3,(H,29,30,31)/t21-/m1/s1
InChIKeyIWMGJPOYBLSWNP-OAQYLSRUSA-N
XLogP3.41
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.41
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

[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268136
2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10164006
[5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 87963905
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
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
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268159
1-[(2S)-2-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 57123213
(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 141088330
2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid?
The IUPAC name of 2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid (CID 10300543) is 2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid.
What is the SMILES notation for 2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid?
The canonical SMILES for 2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid is CC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1CCS(=O)(=O)O.
What is the InChIKey of 2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid?
The InChIKey is IWMGJPOYBLSWNP-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28ClFN2O5S/c1-2-21-15-26(14-17-3-6-20(25)7-4-17)10-11-27(21)23(28)16-32-22-8-5-19(24)13-18(22)9-12-33(29,30)31/h3-8,13,21H,2,9-12,14-16H2,1H3,(H,29,30,31)/t21-/m1/s1.
What are the key properties of 2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid?
2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid has a molecular weight of 499.00 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid is sourced from PubChem (CID 10300543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).