4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide

C47H54ClN7O7S — CID 53262681

About 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide

4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide (PubChem CID 53262681) has the molecular formula C47H54ClN7O7S and a molecular weight of 896.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide
• PubChem CID: 53262681
• Molecular Formula: C47H54ClN7O7S
• Molecular Weight: 896.51 g/mol
• Exact Mass: 895.35
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide
• SMILES: CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3)c2)CC1
• InChI: InChI=1S/C47H54ClN7O7S/c1-51(2)30-31-61-45-13-8-12-40(35-14-16-36(48)17-15-35)42(45)34-53-26-28-54(29-27-53)37-18-20-41(46(32-37)62-38-10-4-3-5-11-38)47(56)50-63(59,60)39-19-21-43(44(33-39)55(57)58)49-22-9-25-52-23-6-7-24-52/h3-5,8,10-21,32-33,49H,6-7,9,22-31,34H2,1-2H3,(H,50,56)
• InChIKey: UOTAFOWSRWWFFQ-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 149.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.51
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide (CID 53262681) is 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide is CN(C)CCOc1cccc(-c2ccc(Cl)cc2)c1CN1CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(NCCCN4CCCC4)c([N+](=O)[O-])c3)c(Oc3ccccc3)c2)CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The InChIKey is UOTAFOWSRWWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClN7O7S/c1-51(2)30-31-61-45-13-8-12-40(35-14-16-36(48)17-15-35)42(45)34-53-26-28-54(29-27-53)37-18-20-41(46(32-37)62-38-10-4-3-5-11-38)47(56)50-63(59,60)39-19-21-43(44(33-39)55(57)58)49-22-9-25-52-23-6-7-24-52/h3-5,8,10-21,32-33,49H,6-7,9,22-31,34H2,1-2H3,(H,50,56).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide?

4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide has a molecular weight of 896.51 g/mol, XLogP of 7.99, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonyl-2-phenoxybenzamide is sourced from PubChem (CID 53262681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).