(4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one

C29H32FNO4S — CID 90322365

About (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one (PubChem CID 90322365) has the molecular formula C29H32FNO4S and a molecular weight of 509.64 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one
• PubChem CID: 90322365
• Molecular Formula: C29H32FNO4S
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.20
• IUPAC Name: (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one
• SMILES: Cc1ccc(-c2cc(C(C)C)c(F)cc2C)c(CN2C(=O)O[C@H](c3cccc(S(C)(=O)=O)c3)[C@@H]2C)c1
• InChI: InChI=1S/C29H32FNO4S/c1-17(2)25-15-26(19(4)13-27(25)30)24-11-10-18(3)12-22(24)16-31-20(5)28(35-29(31)32)21-8-7-9-23(14-21)36(6,33)34/h7-15,17,20,28H,16H2,1-6H3/t20-,28-/m0/s1
• InChIKey: MVFSDXCGNLMXNV-MMTVBGGISA-N
• XLogP: 6.72
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one (CID 90322365) is (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one is Cc1ccc(-c2cc(C(C)C)c(F)cc2C)c(CN2C(=O)O[C@H](c3cccc(S(C)(=O)=O)c3)[C@@H]2C)c1.

What is the InChIKey of (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one?

The InChIKey is MVFSDXCGNLMXNV-MMTVBGGISA-N. The full InChI is InChI=1S/C29H32FNO4S/c1-17(2)25-15-26(19(4)13-27(25)30)24-11-10-18(3)12-22(24)16-31-20(5)28(35-29(31)32)21-8-7-9-23(14-21)36(6,33)34/h7-15,17,20,28H,16H2,1-6H3/t20-,28-/m0/s1.

What are the key properties of (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one?

(4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one has a molecular weight of 509.64 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)-5-methylphenyl]methyl]-4-methyl-5-(3-methylsulfonylphenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 90322365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).