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

C23H28ClFN2O5S — CID 87963905

IUPAC[5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
SMILESCCC1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)O
InChIInChI=1S/C23H28ClFN2O5S/c1-3-21-13-26(12-17-4-7-20(25)8-5-17)16(2)11-27(21)23(28)14-32-22-9-6-19(24)10-18(22)15-33(29,30)31/h4-10,16,21H,3,11-15H2,1-2H3,(H,29,30,31)/t16-,21?/m0/s1
InChIKeyIKBVXLDMWDGMRY-BJQOMGFOSA-N
MW499.00 g/mol
LogP3.76
Rot. Bonds8

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

[5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (PubChem CID 87963905) has the molecular formula C23H28ClFN2O5S and a molecular weight of 499.00 g/mol. Its IUPAC name is [5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
PubChem CID87963905
Molecular FormulaC23H28ClFN2O5S
Molecular Weight499.00 g/mol
Exact Mass498.14
IUPAC Name[5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
SMILESCCC1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)O
InChIInChI=1S/C23H28ClFN2O5S/c1-3-21-13-26(12-17-4-7-20(25)8-5-17)16(2)11-27(21)23(28)14-32-22-9-6-19(24)10-18(22)15-33(29,30)31/h4-10,16,21H,3,11-15H2,1-2H3,(H,29,30,31)/t16-,21?/m0/s1
InChIKeyIKBVXLDMWDGMRY-BJQOMGFOSA-N
XLogP3.76
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 53.76
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
sodium [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
CID 87996843
2-[4-chloro-2-(hydroxymethyl)phenoxy]-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone;hydrochloride
CID 172780078
1-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-2-sulfonic acid
CID 10186597
[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 10119884
2-[4-chloro-2-(2-hydroxyethyl)phenoxy]-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 23405841
2-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-methylsulfonylacetamide
CID 69296954
(2-aminoethylamino) [5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonate
CID 87996987
[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl-ethylphosphinic acid
CID 10028813
2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10300543
2-(2,4-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264813
N-[[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methyl]propanamide
CID 59111304

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The IUPAC name of [5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (CID 87963905) is [5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.
What is the SMILES notation for [5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The canonical SMILES for [5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is CCC1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(Cl)cc1CS(=O)(=O)O.
What is the InChIKey of [5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The InChIKey is IKBVXLDMWDGMRY-BJQOMGFOSA-N. The full InChI is InChI=1S/C23H28ClFN2O5S/c1-3-21-13-26(12-17-4-7-20(25)8-5-17)16(2)11-27(21)23(28)14-32-22-9-6-19(24)10-18(22)15-33(29,30)31/h4-10,16,21H,3,11-15H2,1-2H3,(H,29,30,31)/t16-,21?/m0/s1.
What are the key properties of [5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
[5-chloro-2-[2-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid has a molecular weight of 499.00 g/mol, XLogP of 3.76, 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-[(5S)-2-ethyl-4-[(4-fluorophenyl)methyl]-5-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 87963905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).