4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide

C45H49ClN6O5S2 — CID 67069667

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide (PubChem CID 67069667) has the molecular formula C45H49ClN6O5S2 and a molecular weight of 853.51 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 67069667
• Molecular Formula: C45H49ClN6O5S2
• Molecular Weight: 853.51 g/mol
• Exact Mass: 852.29
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCCCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C45H49ClN6O5S2/c46-37-17-13-34(14-18-37)42-12-6-5-9-36(42)32-50-27-29-51(30-28-50)39-19-15-35(16-20-39)45(53)48-59(56,57)41-21-22-43(44(31-41)52(54)55)47-38(23-26-49-24-7-2-8-25-49)33-58-40-10-3-1-4-11-40/h1,3-6,9-22,31,38,47H,2,7-8,23-30,32-33H2,(H,48,53)/t38-/m1/s1
• InChIKey: YMCWUYYKPGMGCT-KXQOOQHDSA-N
• XLogP: 8.80
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.51
LogP ≤ 5	8.80
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-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide (CID 67069667) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCCCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

The InChIKey is YMCWUYYKPGMGCT-KXQOOQHDSA-N. The full InChI is InChI=1S/C45H49ClN6O5S2/c46-37-17-13-34(14-18-37)42-12-6-5-9-36(42)32-50-27-29-51(30-28-50)39-19-15-35(16-20-39)45(53)48-59(56,57)41-21-22-43(44(31-41)52(54)55)47-38(23-26-49-24-7-2-8-25-49)33-58-40-10-3-1-4-11-40/h1,3-6,9-22,31,38,47H,2,7-8,23-30,32-33H2,(H,48,53)/t38-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide has a molecular weight of 853.51 g/mol, XLogP of 8.80, 16 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-nitro-4-[[(2R)-1-phenylsulfanyl-4-piperidin-1-ylbutan-2-yl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 67069667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).