4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C46H52ClN7O5S2 — CID 67069461

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67069461) has the molecular formula C46H52ClN7O5S2 and a molecular weight of 882.55 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 67069461
• Molecular Formula: C46H52ClN7O5S2
• Molecular Weight: 882.55 g/mol
• Exact Mass: 881.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CN1CCN(CCC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C46H52ClN7O5S2/c1-50-24-26-51(27-25-50)23-7-9-39(34-60-41-10-3-2-4-11-41)48-44-22-21-42(32-45(44)54(56)57)61(58,59)49-46(55)36-15-19-40(20-16-36)53-30-28-52(29-31-53)33-37-8-5-6-12-43(37)35-13-17-38(47)18-14-35/h2-6,8,10-22,32,39,48H,7,9,23-31,33-34H2,1H3,(H,49,55)/t39-/m1/s1
• InChIKey: LNUBIQRVTUDVPR-LDLOPFEMSA-N
• XLogP: 7.96
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.55
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 67069461) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CN1CCN(CCC[C@H](CSc2ccccc2)Nc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cc3)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is LNUBIQRVTUDVPR-LDLOPFEMSA-N. The full InChI is InChI=1S/C46H52ClN7O5S2/c1-50-24-26-51(27-25-50)23-7-9-39(34-60-41-10-3-2-4-11-41)48-44-22-21-42(32-45(44)54(56)57)61(58,59)49-46(55)36-15-19-40(20-16-36)53-30-28-52(29-31-53)33-37-8-5-6-12-43(37)35-13-17-38(47)18-14-35/h2-6,8,10-22,32,39,48H,7,9,23-31,33-34H2,1H3,(H,49,55)/t39-/m1/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 882.55 g/mol, XLogP of 7.96, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-5-(4-methylpiperazin-1-yl)-1-phenylsulfanylpentan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67069461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).