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

C21H26F3N3O5S2 — CID 28961915

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

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]thiophene-2-sulfonamide (PubChem CID 28961915) has the molecular formula C21H26F3N3O5S2 and a molecular weight of 521.58 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]thiophene-2-sulfonamide.

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]thiophene-2-sulfonamide
• PubChem CID: 28961915
• Molecular Formula: C21H26F3N3O5S2
• Molecular Weight: 521.58 g/mol
• Exact Mass: 521.13
• IUPAC Name: N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]thiophene-2-sulfonamide
• SMILES: O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccs1
• InChI: InChI=1S/C21H26F3N3O5S2/c22-21(23,24)14-3-1-4-15(11-14)26-6-8-27(9-7-26)19-16(32-17(13-28)20(19)29)12-25-34(30,31)18-5-2-10-33-18/h1-5,10-11,16-17,19-20,25,28-29H,6-9,12-13H2/t16-,17+,19+,20-/m1/s1
• InChIKey: XSFHRUPKBXMDDV-LCLWPZTBSA-N
• XLogP: 1.36
• TPSA: 102.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.58
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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]thiophene-2-sulfonamide?

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]thiophene-2-sulfonamide (CID 28961915) is N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]thiophene-2-sulfonamide.

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]thiophene-2-sulfonamide?

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]thiophene-2-sulfonamide is O=S(=O)(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cccs1.

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]thiophene-2-sulfonamide?

The InChIKey is XSFHRUPKBXMDDV-LCLWPZTBSA-N. The full InChI is InChI=1S/C21H26F3N3O5S2/c22-21(23,24)14-3-1-4-15(11-14)26-6-8-27(9-7-26)19-16(32-17(13-28)20(19)29)12-25-34(30,31)18-5-2-10-33-18/h1-5,10-11,16-17,19-20,25,28-29H,6-9,12-13H2/t16-,17+,19+,20-/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]thiophene-2-sulfonamide?

N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 521.58 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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]thiophene-2-sulfonamide is sourced from PubChem (CID 28961915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).