[2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid

C22H26BrFN2O5S — CID 10143128

IUPAC[2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1cccc(Br)c1CS(=O)(=O)O
InChIInChI=1S/C22H26BrFN2O5S/c1-15-11-26(16(2)10-25(15)12-17-6-8-18(24)9-7-17)22(27)13-31-21-5-3-4-20(23)19(21)14-32(28,29)30/h3-9,15-16H,10-14H2,1-2H3,(H,28,29,30)/t15-,16+/m0/s1
InChIKeyCJNQKGSUUHGSRL-JKSUJKDBSA-N
MW529.43 g/mol
LogP3.48
Rot. Bonds7

About [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid

[2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (PubChem CID 10143128) has the molecular formula C22H26BrFN2O5S and a molecular weight of 529.43 g/mol. Its IUPAC name is [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
PubChem CID10143128
Molecular FormulaC22H26BrFN2O5S
Molecular Weight529.43 g/mol
Exact Mass528.07
IUPAC Name[2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1cccc(Br)c1CS(=O)(=O)O
InChIInChI=1S/C22H26BrFN2O5S/c1-15-11-26(16(2)10-25(15)12-17-6-8-18(24)9-7-17)22(27)13-31-21-5-3-4-20(23)19(21)14-32(28,29)30/h3-9,15-16H,10-14H2,1-2H3,(H,28,29,30)/t15-,16+/m0/s1
InChIKeyCJNQKGSUUHGSRL-JKSUJKDBSA-N
XLogP3.48
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The IUPAC name of [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid (CID 10143128) is [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid.
What is the SMILES notation for [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The canonical SMILES for [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)COc1cccc(Br)c1CS(=O)(=O)O.
What is the InChIKey of [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
The InChIKey is CJNQKGSUUHGSRL-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H26BrFN2O5S/c1-15-11-26(16(2)10-25(15)12-17-6-8-18(24)9-7-17)22(27)13-31-21-5-3-4-20(23)19(21)14-32(28,29)30/h3-9,15-16H,10-14H2,1-2H3,(H,28,29,30)/t15-,16+/m0/s1.
What are the key properties of [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid?
[2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid has a molecular weight of 529.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-6-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid is sourced from PubChem (CID 10143128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).