2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide

C48H68F6N6O10S6 — CID 162132865

About 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide

2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide (PubChem CID 162132865) has the molecular formula C48H68F6N6O10S6 and a molecular weight of 1195.49 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide
• PubChem CID: 162132865
• Molecular Formula: C48H68F6N6O10S6
• Molecular Weight: 1195.49 g/mol
• Exact Mass: 1194.32
• IUPAC Name: 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide
• SMILES: CC(C)CN(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1)S(=O)(=O)CC(F)(F)F.CC(C)CN(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/2C24H34F3N3O5S3/c2*1-18(2)14-29(37(32,33)17-24(25,26)27)16-21-15-28(38(34,35)22-6-5-13-36-22)11-12-30(21)20-9-7-19(8-10-20)23(3,4)31/h2*5-10,13,18,21,31H,11-12,14-17H2,1-4H3/t2*21-/m11/s1
• InChIKey: ZIWVQXWTEZQSAD-PRFAJPDFSA-N
• XLogP: 7.41
• TPSA: 196.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.49
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide?

The IUPAC name of 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide (CID 162132865) is 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide?

The canonical SMILES for 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide is CC(C)CN(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1)S(=O)(=O)CC(F)(F)F.CC(C)CN(C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(C)O)cc1)S(=O)(=O)CC(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide?

The InChIKey is ZIWVQXWTEZQSAD-PRFAJPDFSA-N. The full InChI is InChI=1S/2C24H34F3N3O5S3/c2*1-18(2)14-29(37(32,33)17-24(25,26)27)16-21-15-28(38(34,35)22-6-5-13-36-22)11-12-30(21)20-9-7-19(8-10-20)23(3,4)31/h2*5-10,13,18,21,31H,11-12,14-17H2,1-4H3/t2*21-/m11/s1.

What are the key properties of 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide?

2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide has a molecular weight of 1195.49 g/mol, XLogP of 7.41, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[[(2S)-1-[4-(2-hydroxypropan-2-yl)phenyl]-4-thiophen-2-ylsulfonylpiperazin-2-yl]methyl]-N-(2-methylpropyl)ethanesulfonamide is sourced from PubChem (CID 162132865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).