8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid

C24H26FN3O5S — CID 54273166

IUPAC8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(S(=O)(=O)O)c2cccnc12
InChIInChI=1S/C24H26FN3O5S/c1-16-13-28(17(2)12-27(16)14-18-5-7-19(25)8-6-18)23(29)15-33-21-9-10-22(34(30,31)32)20-4-3-11-26-24(20)21/h3-11,16-17H,12-15H2,1-2H3,(H,30,31,32)/t16-,17+/m0/s1
InChIKeyRLPAHAUZRAXODQ-DLBZAZTESA-N
MW487.55 g/mol
LogP3.12
Rot. Bonds6

About 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid

8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid (PubChem CID 54273166) has the molecular formula C24H26FN3O5S and a molecular weight of 487.55 g/mol. Its IUPAC name is 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid.

Molecular Properties

Compound Name8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid
PubChem CID54273166
Molecular FormulaC24H26FN3O5S
Molecular Weight487.55 g/mol
Exact Mass487.16
IUPAC Name8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(S(=O)(=O)O)c2cccnc12
InChIInChI=1S/C24H26FN3O5S/c1-16-13-28(17(2)12-27(16)14-18-5-7-19(25)8-6-18)23(29)15-33-21-9-10-22(34(30,31)32)20-4-3-11-26-24(20)21/h3-11,16-17H,12-15H2,1-2H3,(H,30,31,32)/t16-,17+/m0/s1
InChIKeyRLPAHAUZRAXODQ-DLBZAZTESA-N
XLogP3.12
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-1-sulfonic acid
CID 87772134
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5-nitroquinolin-8-yl)oxyethanone
CID 54130851
2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22265254
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-1-yloxyethanone
CID 54551285
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-sulfanylphenoxy)ethanone
CID 69298429
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trifluorophenoxy)ethanone
CID 69297026
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
2-(4-chloro-2-methylphenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264649
[2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 10143128
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylphenoxy)ethanone
CID 22264756
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2-phenylmethoxyphenoxy)ethanone
CID 54489131
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(2,3,4-trichlorophenoxy)ethanone
CID 69297445

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid?
The IUPAC name of 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid (CID 54273166) is 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid.
What is the SMILES notation for 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid?
The canonical SMILES for 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1ccc(S(=O)(=O)O)c2cccnc12.
What is the InChIKey of 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid?
The InChIKey is RLPAHAUZRAXODQ-DLBZAZTESA-N. The full InChI is InChI=1S/C24H26FN3O5S/c1-16-13-28(17(2)12-27(16)14-18-5-7-19(25)8-6-18)23(29)15-33-21-9-10-22(34(30,31)32)20-4-3-11-26-24(20)21/h3-11,16-17H,12-15H2,1-2H3,(H,30,31,32)/t16-,17+/m0/s1.
What are the key properties of 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid?
8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid has a molecular weight of 487.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]quinoline-5-sulfonic acid is sourced from PubChem (CID 54273166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).