4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide

C41H40ClN7O4S — CID 131976005

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide (PubChem CID 131976005) has the molecular formula C41H40ClN7O4S and a molecular weight of 762.34 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide
• PubChem CID: 131976005
• Molecular Formula: C41H40ClN7O4S
• Molecular Weight: 762.34 g/mol
• Exact Mass: 761.26
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2)ccc1NCCn1nccn1
• InChI: InChI=1S/C41H40ClN7O4S/c1-30-27-36(16-18-39(30)43-21-22-49-44-19-20-45-49)54(51,52)46-41(50)38-17-15-34(28-40(38)53-35-8-3-2-4-9-35)48-25-23-47(24-26-48)29-32-7-5-6-10-37(32)31-11-13-33(42)14-12-31/h2-20,27-28,43H,21-26,29H2,1H3,(H,46,50)
• InChIKey: QXXHRQALKBKLCS-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.34
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide (CID 131976005) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2)ccc1NCCn1nccn1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide?

The InChIKey is QXXHRQALKBKLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40ClN7O4S/c1-30-27-36(16-18-39(30)43-21-22-49-44-19-20-45-49)54(51,52)46-41(50)38-17-15-34(28-40(38)53-35-8-3-2-4-9-35)48-25-23-47(24-26-48)29-32-7-5-6-10-37(32)31-11-13-33(42)14-12-31/h2-20,27-28,43H,21-26,29H2,1H3,(H,46,50).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide has a molecular weight of 762.34 g/mol, XLogP of 7.25, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[2-(triazol-2-yl)ethylamino]phenyl]sulfonyl-2-phenoxybenzamide is sourced from PubChem (CID 131976005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).