2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide

C44H47ClN6O6S — CID 67226394

About 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide

2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67226394) has the molecular formula C44H47ClN6O6S and a molecular weight of 823.42 g/mol. Its IUPAC name is 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67226394
• Molecular Formula: C44H47ClN6O6S
• Molecular Weight: 823.42 g/mol
• Exact Mass: 822.30
• IUPAC Name: 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Cc1ccccc1
• InChI: InChI=1S/C44H47ClN6O6S/c45-37-13-11-34(12-14-37)40-10-5-4-9-35(40)32-49-21-23-50(24-22-49)38-15-17-41(36(30-38)29-33-7-2-1-3-8-33)44(52)47-58(55,56)39-16-18-42(43(31-39)51(53)54)46-19-6-20-48-25-27-57-28-26-48/h1-5,7-18,30-31,46H,6,19-29,32H2,(H,47,52)
• InChIKey: PZGDGDLBNWDMGL-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 137.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.42
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide (CID 67226394) is 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCCCN2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Cc1ccccc1.

What is the InChIKey of 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is PZGDGDLBNWDMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClN6O6S/c45-37-13-11-34(12-14-37)40-10-5-4-9-35(40)32-49-21-23-50(24-22-49)38-15-17-41(36(30-38)29-33-7-2-1-3-8-33)44(52)47-58(55,56)39-16-18-42(43(31-39)51(53)54)46-19-6-20-48-25-27-57-28-26-48/h1-5,7-18,30-31,46H,6,19-29,32H2,(H,47,52).

What are the key properties of 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide?

2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 823.42 g/mol, XLogP of 7.08, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67226394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).