2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid

C22H22F2N2O6S — CID 87630050

IUPAC2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid
SMILESO=C1CCN(c2ccc(-c3ccc(N4CC(CCS(=O)(=O)O)OC4=O)cc3F)cc2F)CC1
InChIInChI=1S/C22H22F2N2O6S/c23-19-12-15(26-13-17(32-22(26)28)7-10-33(29,30)31)2-3-18(19)14-1-4-21(20(24)11-14)25-8-5-16(27)6-9-25/h1-4,11-12,17H,5-10,13H2,(H,29,30,31)
InChIKeyNLUGLFDZTKGPCM-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.40
Rot. Bonds6

About 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid

2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid (PubChem CID 87630050) has the molecular formula C22H22F2N2O6S and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid.

Molecular Properties

Compound Name2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid
PubChem CID87630050
Molecular FormulaC22H22F2N2O6S
Molecular Weight480.49 g/mol
Exact Mass480.12
IUPAC Name2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid
SMILESO=C1CCN(c2ccc(-c3ccc(N4CC(CCS(=O)(=O)O)OC4=O)cc3F)cc2F)CC1
InChIInChI=1S/C22H22F2N2O6S/c23-19-12-15(26-13-17(32-22(26)28)7-10-33(29,30)31)2-3-18(19)14-1-4-21(20(24)11-14)25-8-5-16(27)6-9-25/h1-4,11-12,17H,5-10,13H2,(H,29,30,31)
InChIKeyNLUGLFDZTKGPCM-UHFFFAOYSA-N
XLogP3.40
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.40
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

2-[(5R)-3-[3-fluoro-4-[3-fluoro-4-[4-[(5-nitrofuran-2-yl)methyl]piperazin-1-yl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid
CID 87630354
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-5-(methylsulfanylmethyl)-1,3-oxazolidin-2-one
CID 69154674
N-[[3-[3-fluoro-4-(3-fluoro-4-piperazin-1-ylphenyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938305
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 10806051
N-[[3-[4-[4-(4,4-dimethoxypiperidin-1-yl)-3-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943843
N-[[3-[4-[4-[4-(azidomethyl)-4-hydroxypiperidin-1-yl]-3-fluorophenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73229835
(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 58372627
(5S)-3-[4-(4,4-dimethyl-1,4-azasilinan-1-yl)-3-fluorophenyl]-5-(3-oxobutyl)-1,3-oxazolidin-2-one
CID 158399329
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzenesulfonamide
CID 129070939

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid?
The IUPAC name of 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid (CID 87630050) is 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid.
What is the SMILES notation for 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid?
The canonical SMILES for 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid is O=C1CCN(c2ccc(-c3ccc(N4CC(CCS(=O)(=O)O)OC4=O)cc3F)cc2F)CC1.
What is the InChIKey of 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid?
The InChIKey is NLUGLFDZTKGPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O6S/c23-19-12-15(26-13-17(32-22(26)28)7-10-33(29,30)31)2-3-18(19)14-1-4-21(20(24)11-14)25-8-5-16(27)6-9-25/h1-4,11-12,17H,5-10,13H2,(H,29,30,31).
What are the key properties of 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid?
2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid has a molecular weight of 480.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-fluoro-4-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]ethanesulfonic acid is sourced from PubChem (CID 87630050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).