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

C40H41ClN6O6S — CID 53261696

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide (PubChem CID 53261696) has the molecular formula C40H41ClN6O6S and a molecular weight of 769.32 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
• PubChem CID: 53261696
• Molecular Formula: C40H41ClN6O6S
• Molecular Weight: 769.32 g/mol
• Exact Mass: 768.25
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
• SMILES: CN(C)CCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C40H41ClN6O6S/c1-44(2)21-20-42-37-19-17-34(27-38(37)47(49)50)54(51,52)43-40(48)36-18-16-32(26-39(36)53-33-9-4-3-5-10-33)46-24-22-45(23-25-46)28-30-8-6-7-11-35(30)29-12-14-31(41)15-13-29/h3-19,26-27,42H,20-25,28H2,1-2H3,(H,43,48)
• InChIKey: ACAPYGQFSJLDCS-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.32
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide (CID 53261696) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide is CN(C)CCNc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2Oc2ccccc2)cc1[N+](=O)[O-].

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

The InChIKey is ACAPYGQFSJLDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClN6O6S/c1-44(2)21-20-42-37-19-17-34(27-38(37)47(49)50)54(51,52)43-40(48)36-18-16-32(26-39(36)53-33-9-4-3-5-10-33)46-24-22-45(23-25-46)28-30-8-6-7-11-35(30)29-12-14-31(41)15-13-29/h3-19,26-27,42H,20-25,28H2,1-2H3,(H,43,48).

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide has a molecular weight of 769.32 g/mol, XLogP of 7.12, 14 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-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide is sourced from PubChem (CID 53261696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).