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

C36H31ClN4O5S2 — CID 46842674

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide (PubChem CID 46842674) has the molecular formula C36H31ClN4O5S2 and a molecular weight of 699.25 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide
• PubChem CID: 46842674
• Molecular Formula: C36H31ClN4O5S2
• Molecular Weight: 699.25 g/mol
• Exact Mass: 698.14
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide
• SMILES: O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Sc1ccccc1
• InChI: InChI=1S/C36H31ClN4O5S2/c37-28-15-13-26(14-16-28)33-12-5-4-7-27(33)25-39-19-21-40(22-20-39)29-17-18-34(35(24-29)47-31-9-2-1-3-10-31)36(42)38-48(45,46)32-11-6-8-30(23-32)41(43)44/h1-18,23-24H,19-22,25H2,(H,38,42)
• InChIKey: KOJIENBSLDFNMM-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.25
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide (CID 46842674) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide is O=C(NS(=O)(=O)c1cccc([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Sc1ccccc1.

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

The InChIKey is KOJIENBSLDFNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClN4O5S2/c37-28-15-13-26(14-16-28)33-12-5-4-7-27(33)25-39-19-21-40(22-20-39)29-17-18-34(35(24-29)47-31-9-2-1-3-10-31)36(42)38-48(45,46)32-11-6-8-30(23-32)41(43)44/h1-18,23-24H,19-22,25H2,(H,38,42).

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide has a molecular weight of 699.25 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-(3-nitrophenyl)sulfonyl-2-phenylsulfanylbenzamide is sourced from PubChem (CID 46842674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).