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

C21H24BrFN2O5S — CID 22268159

IUPAC[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Br)cc1CS(=O)(=O)O
InChIInChI=1S/C21H24BrFN2O5S/c1-15-11-24(12-16-2-5-19(23)6-3-16)8-9-25(15)21(26)13-30-20-7-4-18(22)10-17(20)14-31(27,28)29/h2-7,10,15H,8-9,11-14H2,1H3,(H,27,28,29)
InChIKeyXSZZHSBIEJXDNP-UHFFFAOYSA-N
MW515.40 g/mol
LogP3.09
Rot. Bonds7

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

[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (PubChem CID 22268159) has the molecular formula C21H24BrFN2O5S and a molecular weight of 515.40 g/mol. Its IUPAC name is [5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
PubChem CID22268159
Molecular FormulaC21H24BrFN2O5S
Molecular Weight515.40 g/mol
Exact Mass514.06
IUPAC Name[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
SMILESCC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Br)cc1CS(=O)(=O)O
InChIInChI=1S/C21H24BrFN2O5S/c1-15-11-24(12-16-2-5-19(23)6-3-16)8-9-25(15)21(26)13-30-20-7-4-18(22)10-17(20)14-31(27,28)29/h2-7,10,15H,8-9,11-14H2,1H3,(H,27,28,29)
InChIKeyXSZZHSBIEJXDNP-UHFFFAOYSA-N
XLogP3.09
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 53.09
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-bromo-2-[2-[4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268101
5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]benzenesulfonic acid
CID 11775459
[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268136
[5-bromo-2-[2-[(2R,5S)-4-[(4-chlorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 10119884
2-[2-(aminomethyl)-4-chlorophenoxy]-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 18768109
[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]methanesulfonic acid
CID 10230304
[5-bromo-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methylphosphonic acid
CID 10482168
2-[5-chloro-2-[2-[(2R)-4-[(4-chlorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10164006
1-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]-3-pyridinyl]ethanesulfonic acid
CID 22268147
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-[5-bromo-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methylpropane-1-sulfonic acid
CID 10144619

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The IUPAC name of [5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (CID 22268159) is [5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.
What is the SMILES notation for [5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The canonical SMILES for [5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Br)cc1CS(=O)(=O)O.
What is the InChIKey of [5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The InChIKey is XSZZHSBIEJXDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrFN2O5S/c1-15-11-24(12-16-2-5-19(23)6-3-16)8-9-25(15)21(26)13-30-20-7-4-18(22)10-17(20)14-31(27,28)29/h2-7,10,15H,8-9,11-14H2,1H3,(H,27,28,29).
What are the key properties of [5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid has a molecular weight of 515.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 22268159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).