2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone

C25H24FNO4S — CID 53384076

IUPAC2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24FNO4S/c1-18-7-13-23(14-8-18)32(29,30)27-22(15-19-5-3-2-4-6-19)17-31-25(27)16-24(28)20-9-11-21(26)12-10-20/h2-14,22,25H,15-17H2,1H3/t22-,25-/m0/s1
InChIKeyHRWMYGZDJUTGBF-DHLKQENFSA-N
MW453.54 g/mol
LogP4.37
Rot. Bonds7

About 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone

2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 53384076) has the molecular formula C25H24FNO4S and a molecular weight of 453.54 g/mol. Its IUPAC name is 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone
PubChem CID53384076
Molecular FormulaC25H24FNO4S
Molecular Weight453.54 g/mol
Exact Mass453.14
IUPAC Name2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H24FNO4S/c1-18-7-13-23(14-8-18)32(29,30)27-22(15-19-5-3-2-4-6-19)17-31-25(27)16-24(28)20-9-11-21(26)12-10-20/h2-14,22,25H,15-17H2,1H3/t22-,25-/m0/s1
InChIKeyHRWMYGZDJUTGBF-DHLKQENFSA-N
XLogP4.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone (CID 53384076) is 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone is Cc1ccc(S(=O)(=O)N2[C@@H](Cc3ccccc3)CO[C@H]2CC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is HRWMYGZDJUTGBF-DHLKQENFSA-N. The full InChI is InChI=1S/C25H24FNO4S/c1-18-7-13-23(14-8-18)32(29,30)27-22(15-19-5-3-2-4-6-19)17-31-25(27)16-24(28)20-9-11-21(26)12-10-20/h2-14,22,25H,15-17H2,1H3/t22-,25-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone?
2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 453.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-benzyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 53384076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).