6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid

C25H27FN2O5S — CID 22265217

IUPAC6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid
SMILESCC1CN(C(=O)COc2ccc3cc(S(=O)(=O)O)ccc3c2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H27FN2O5S/c1-17-14-28(18(2)13-27(17)15-19-3-7-22(26)8-4-19)25(29)16-33-23-9-5-21-12-24(34(30,31)32)10-6-20(21)11-23/h3-12,17-18H,13-16H2,1-2H3,(H,30,31,32)
InChIKeyAKKRPMPLVDODCN-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.73
Rot. Bonds6

About 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid

6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid (PubChem CID 22265217) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid
PubChem CID22265217
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid
SMILESCC1CN(C(=O)COc2ccc3cc(S(=O)(=O)O)ccc3c2)C(C)CN1Cc1ccc(F)cc1
InChIInChI=1S/C25H27FN2O5S/c1-17-14-28(18(2)13-27(17)15-19-3-7-22(26)8-4-19)25(29)16-33-23-9-5-21-12-24(34(30,31)32)10-6-20(21)11-23/h3-12,17-18H,13-16H2,1-2H3,(H,30,31,32)
InChIKeyAKKRPMPLVDODCN-UHFFFAOYSA-N
XLogP3.73
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.73
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

6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 54443700
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 54530202
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 69298438
1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanone
CID 22264416
2-(3,4-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297019
2-(4-chloro-3-methylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297503
2-(4-chloro-3-methylphenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54217250
2-(3,5-dichlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 22264363
2-(3,5-dimethylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69295816
1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-(3,4,5-trimethylphenoxy)ethanone
CID 69295779
2-(4-acetylphenoxy)-1-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 69297277
2-(3-bromophenoxy)-1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 54361450

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid?
The IUPAC name of 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid (CID 22265217) is 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid?
The canonical SMILES for 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid is CC1CN(C(=O)COc2ccc3cc(S(=O)(=O)O)ccc3c2)C(C)CN1Cc1ccc(F)cc1.
What is the InChIKey of 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid?
The InChIKey is AKKRPMPLVDODCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-17-14-28(18(2)13-27(17)15-19-3-7-22(26)8-4-19)25(29)16-33-23-9-5-21-12-24(34(30,31)32)10-6-20(21)11-23/h3-12,17-18H,13-16H2,1-2H3,(H,30,31,32).
What are the key properties of 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid?
6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid has a molecular weight of 486.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]naphthalene-2-sulfonic acid is sourced from PubChem (CID 22265217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).