4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide

C23H27F4N3O5S — CID 45361287

About 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide

4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide (PubChem CID 45361287) has the molecular formula C23H27F4N3O5S and a molecular weight of 533.54 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
• PubChem CID: 45361287
• Molecular Formula: C23H27F4N3O5S
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.16
• IUPAC Name: 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C23H27F4N3O5S/c24-16-4-6-18(7-5-16)36(33,34)28-13-19-21(22(32)20(14-31)35-19)30-10-8-29(9-11-30)17-3-1-2-15(12-17)23(25,26)27/h1-7,12,19-22,28,31-32H,8-11,13-14H2/t19-,20+,21+,22-/m1/s1
• InChIKey: UCGMBFMFBDVFQT-CLAROIROSA-N
• XLogP: 1.43
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide (CID 45361287) is 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.

What is the InChIKey of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?

The InChIKey is UCGMBFMFBDVFQT-CLAROIROSA-N. The full InChI is InChI=1S/C23H27F4N3O5S/c24-16-4-6-18(7-5-16)36(33,34)28-13-19-21(22(32)20(14-31)35-19)30-10-8-29(9-11-30)17-3-1-2-15(12-17)23(25,26)27/h1-7,12,19-22,28,31-32H,8-11,13-14H2/t19-,20+,21+,22-/m1/s1.

What are the key properties of 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide?

4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 533.54 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 45361287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).