4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C39H38Cl2N4O3S2 — CID 131975627

About 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 131975627) has the molecular formula C39H38Cl2N4O3S2 and a molecular weight of 745.80 g/mol. Its IUPAC name is 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 131975627
• Molecular Formula: C39H38Cl2N4O3S2
• Molecular Weight: 745.80 g/mol
• Exact Mass: 744.18
• IUPAC Name: 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)c(Cl)c4)CC3)cc2)ccc1NCCSc1ccccc1
• InChI: InChI=1S/C39H38Cl2N4O3S2/c1-28-25-34(16-18-38(28)42-19-24-49-33-8-3-2-4-9-33)50(47,48)43-39(46)29-11-14-32(15-12-29)45-22-20-44(21-23-45)27-31-7-5-6-10-35(31)30-13-17-36(40)37(41)26-30/h2-18,25-26,42H,19-24,27H2,1H3,(H,43,46)
• InChIKey: RNSJZXLVDNCJRF-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.80
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	2
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-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 131975627) is 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)c(Cl)c4)CC3)cc2)ccc1NCCSc1ccccc1.

What is the InChIKey of 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The InChIKey is RNSJZXLVDNCJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl2N4O3S2/c1-28-25-34(16-18-38(28)42-19-24-49-33-8-3-2-4-9-33)50(47,48)43-39(46)29-11-14-32(15-12-29)45-22-20-44(21-23-45)27-31-7-5-6-10-35(31)30-13-17-36(40)37(41)26-30/h2-18,25-26,42H,19-24,27H2,1H3,(H,43,46).

What are the key properties of 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 745.80 g/mol, XLogP of 8.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(3,4-dichlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 131975627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).