N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

C22H21F4N3O5S — CID 134134189

About N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide

N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 134134189) has the molecular formula C22H21F4N3O5S and a molecular weight of 515.49 g/mol. Its IUPAC name is N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 134134189
• Molecular Formula: C22H21F4N3O5S
• Molecular Weight: 515.49 g/mol
• Exact Mass: 515.11
• IUPAC Name: N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
• SMILES: O=C1O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1
• InChI: InChI=1S/C22H21F4N3O5S/c23-18-7-15(4-5-19(18)28-10-21(11-28)12-33-13-21)29-9-16(34-20(29)30)8-27-35(31,32)17-3-1-2-14(6-17)22(24,25)26/h1-7,16,27H,8-13H2/t16-/m0/s1
• InChIKey: KTKTYQYYBCDABD-INIZCTEOSA-N
• XLogP: 2.98
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	2.98
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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide (CID 134134189) is N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is O=C1O[C@@H](CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1c1ccc(N2CC3(COC3)C2)c(F)c1.

What is the InChIKey of N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is KTKTYQYYBCDABD-INIZCTEOSA-N. The full InChI is InChI=1S/C22H21F4N3O5S/c23-18-7-15(4-5-19(18)28-10-21(11-28)12-33-13-21)29-9-16(34-20(29)30)8-27-35(31,32)17-3-1-2-14(6-17)22(24,25)26/h1-7,16,27H,8-13H2/t16-/m0/s1.

What are the key properties of N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide?

N-[[(5R)-3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 515.49 g/mol, XLogP of 2.98, 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-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 134134189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).