4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C38H38F3N5O4S3 — CID 169273371

About 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 169273371) has the molecular formula C38H38F3N5O4S3 and a molecular weight of 781.95 g/mol. Its IUPAC name is 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• PubChem CID: 169273371
• Molecular Formula: C38H38F3N5O4S3
• Molecular Weight: 781.95 g/mol
• Exact Mass: 781.20
• IUPAC Name: 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• SMILES: CCOc1cncc(-c2csc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)c2)c1
• InChI: InChI=1S/C38H38F3N5O4S3/c1-2-50-31-20-28(23-42-24-31)29-21-33(52-26-29)25-45-15-17-46(18-16-45)30-10-8-27(9-11-30)37(47)44-53(48,49)34-12-13-36(35(22-34)38(39,40)41)43-14-19-51-32-6-4-3-5-7-32/h3-13,20-24,26,43H,2,14-19,25H2,1H3,(H,44,47)
• InChIKey: PQGSIQOWURODEJ-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.95
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 169273371) is 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is CCOc1cncc(-c2csc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c(C(F)(F)F)c5)cc4)CC3)c2)c1.

What is the InChIKey of 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The InChIKey is PQGSIQOWURODEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N5O4S3/c1-2-50-31-20-28(23-42-24-31)29-21-33(52-26-29)25-45-15-17-46(18-16-45)30-10-8-27(9-11-30)37(47)44-53(48,49)34-12-13-36(35(22-34)38(39,40)41)43-14-19-51-32-6-4-3-5-7-32/h3-13,20-24,26,43H,2,14-19,25H2,1H3,(H,44,47).

What are the key properties of 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 781.95 g/mol, XLogP of 7.87, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169273371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).