4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

C39H35ClF3N3O4S2 — CID 67069450

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (PubChem CID 67069450) has the molecular formula C39H35ClF3N3O4S2 and a molecular weight of 766.31 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• PubChem CID: 67069450
• Molecular Formula: C39H35ClF3N3O4S2
• Molecular Weight: 766.31 g/mol
• Exact Mass: 765.17
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(OCCSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C39H35ClF3N3O4S2/c40-31-14-10-28(11-15-31)35-9-5-4-6-30(35)27-45-20-22-46(23-21-45)32-16-12-29(13-17-32)38(47)44-52(48,49)34-18-19-37(36(26-34)39(41,42)43)50-24-25-51-33-7-2-1-3-8-33/h1-19,26H,20-25,27H2,(H,44,47)
• InChIKey: MFJRHOLIZYEXOV-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.31
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide (CID 67069450) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(OCCSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

The InChIKey is MFJRHOLIZYEXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35ClF3N3O4S2/c40-31-14-10-28(11-15-31)35-9-5-4-6-30(35)27-45-20-22-46(23-21-45)32-16-12-29(13-17-32)38(47)44-52(48,49)34-18-19-37(36(26-34)39(41,42)43)50-24-25-51-33-7-2-1-3-8-33/h1-19,26H,20-25,27H2,(H,44,47).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide has a molecular weight of 766.31 g/mol, XLogP of 8.64, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethoxy)-3-(trifluoromethyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 67069450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).