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

C24H30F3N3O5S — CID 45361289

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 45361289) has the molecular formula C24H30F3N3O5S and a molecular weight of 529.58 g/mol. Its IUPAC name is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
• PubChem CID: 45361289
• Molecular Formula: C24H30F3N3O5S
• Molecular Weight: 529.58 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
• InChI: InChI=1S/C24H30F3N3O5S/c1-16-5-7-19(8-6-16)36(33,34)28-14-20-22(23(32)21(15-31)35-20)30-11-9-29(10-12-30)18-4-2-3-17(13-18)24(25,26)27/h2-8,13,20-23,28,31-32H,9-12,14-15H2,1H3/t20-,21+,22+,23-/m1/s1
• InChIKey: GASRNXZIAAUGGF-WZYRSQIMSA-N
• XLogP: 1.60
• 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	529.58
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 45361289) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1.

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

The InChIKey is GASRNXZIAAUGGF-WZYRSQIMSA-N. The full InChI is InChI=1S/C24H30F3N3O5S/c1-16-5-7-19(8-6-16)36(33,34)28-14-20-22(23(32)21(15-31)35-20)30-11-9-29(10-12-30)18-4-2-3-17(13-18)24(25,26)27/h2-8,13,20-23,28,31-32H,9-12,14-15H2,1H3/t20-,21+,22+,23-/m1/s1.

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 529.58 g/mol, XLogP of 1.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 45361289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).