N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

C21H21F4N3O4S2 — CID 71653189

About N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 71653189) has the molecular formula C21H21F4N3O4S2 and a molecular weight of 519.54 g/mol. Its IUPAC name is N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 71653189
• Molecular Formula: C21H21F4N3O4S2
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.09
• IUPAC Name: N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide
• SMILES: O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCSCC2)c(F)c1
• InChI: InChI=1S/C21H21F4N3O4S2/c22-18-11-15(3-6-19(18)27-7-9-33-10-8-27)28-13-16(32-20(28)29)12-26-34(30,31)17-4-1-14(2-5-17)21(23,24)25/h1-6,11,16,26H,7-10,12-13H2/t16-/m0/s1
• InChIKey: NZPLULUWYKWDAP-INIZCTEOSA-N
• XLogP: 3.70
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 71653189) is N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is O=C1O[C@@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CN1c1ccc(N2CCSCC2)c(F)c1.

What is the InChIKey of N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?

The InChIKey is NZPLULUWYKWDAP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F4N3O4S2/c22-18-11-15(3-6-19(18)27-7-9-33-10-8-27)28-13-16(32-20(28)29)12-26-34(30,31)17-4-1-14(2-5-17)21(23,24)25/h1-6,11,16,26H,7-10,12-13H2/t16-/m0/s1.

What are the key properties of N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide?

N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 519.54 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5R)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 71653189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).