2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile

C22H27F3N4O3S2 — CID 77148486

About 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile

2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile (PubChem CID 77148486) has the molecular formula C22H27F3N4O3S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile.

Molecular Properties

• Compound Name: 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile
• PubChem CID: 77148486
• Molecular Formula: C22H27F3N4O3S2
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile
• SMILES: CC(C)(C#N)NCC1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1
• InChI: InChI=1S/C22H27F3N4O3S2/c1-20(2,15-26)27-13-18-14-28(34(31,32)19-5-4-12-33-19)10-11-29(18)17-8-6-16(7-9-17)21(3,30)22(23,24)25/h4-9,12,18,27,30H,10-11,13-14H2,1-3H3
• InChIKey: WPZHEBFNFLLBNC-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile?

The IUPAC name of 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile (CID 77148486) is 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile.

What is the SMILES notation for 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile?

The canonical SMILES for 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile is CC(C)(C#N)NCC1CN(S(=O)(=O)c2cccs2)CCN1c1ccc(C(C)(O)C(F)(F)F)cc1.

What is the InChIKey of 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile?

The InChIKey is WPZHEBFNFLLBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O3S2/c1-20(2,15-26)27-13-18-14-28(34(31,32)19-5-4-12-33-19)10-11-29(18)17-8-6-16(7-9-17)21(3,30)22(23,24)25/h4-9,12,18,27,30H,10-11,13-14H2,1-3H3.

What are the key properties of 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile?

2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile has a molecular weight of 516.61 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4-thiophen-2-ylsulfonyl-1-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]piperazin-2-yl]methylamino]propanenitrile is sourced from PubChem (CID 77148486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).