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

C44H42ClN5O5S — CID 131976227

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide (PubChem CID 131976227) has the molecular formula C44H42ClN5O5S and a molecular weight of 788.37 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide
• PubChem CID: 131976227
• Molecular Formula: C44H42ClN5O5S
• Molecular Weight: 788.37 g/mol
• Exact Mass: 787.26
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide
• SMILES: Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2)ccc1NCCOc1ccccn1
• InChI: InChI=1S/C44H42ClN5O5S/c1-32-29-38(19-21-41(32)46-23-28-54-43-13-7-8-22-47-43)56(52,53)48-44(51)40-20-18-36(30-42(40)55-37-10-3-2-4-11-37)50-26-24-49(25-27-50)31-34-9-5-6-12-39(34)33-14-16-35(45)17-15-33/h2-22,29-30,46H,23-28,31H2,1H3,(H,48,51)
• InChIKey: HRPGUXTTZQHKBL-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.37
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3-methyl-4-(2-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide (CID 131976227) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-pyridin-2-yloxyethylamino)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-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2)ccc1NCCOc1ccccn1.

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

The InChIKey is HRPGUXTTZQHKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42ClN5O5S/c1-32-29-38(19-21-41(32)46-23-28-54-43-13-7-8-22-47-43)56(52,53)48-44(51)40-20-18-36(30-42(40)55-37-10-3-2-4-11-37)50-26-24-49(25-27-50)31-34-9-5-6-12-39(34)33-14-16-35(45)17-15-33/h2-22,29-30,46H,23-28,31H2,1H3,(H,48,51).

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-(2-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide has a molecular weight of 788.37 g/mol, XLogP of 8.43, 14 rotatable bonds, 2 hydrogen bond donors, and 9 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-pyridin-2-yloxyethylamino)phenyl]sulfonyl-2-phenoxybenzamide is sourced from PubChem (CID 131976227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).