4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide

C42H42ClN5O5S2 — CID 67069333

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide (PubChem CID 67069333) has the molecular formula C42H42ClN5O5S2 and a molecular weight of 796.42 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide
• PubChem CID: 67069333
• Molecular Formula: C42H42ClN5O5S2
• Molecular Weight: 796.42 g/mol
• Exact Mass: 795.23
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NC2(CSc3ccccc3)CCCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C42H42ClN5O5S2/c43-34-16-12-31(13-17-34)38-11-5-4-8-33(38)29-46-24-26-47(27-25-46)35-18-14-32(15-19-35)41(49)45-55(52,53)37-20-21-39(40(28-37)48(50)51)44-42(22-6-7-23-42)30-54-36-9-2-1-3-10-36/h1-5,8-21,28,44H,6-7,22-27,29-30H2,(H,45,49)
• InChIKey: XQUZLDPLLHBBLA-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.42
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide (CID 67069333) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NC2(CSc3ccccc3)CCCC2)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-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide?

The InChIKey is XQUZLDPLLHBBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClN5O5S2/c43-34-16-12-31(13-17-34)38-11-5-4-8-33(38)29-46-24-26-47(27-25-46)35-18-14-32(15-19-35)41(49)45-55(52,53)37-20-21-39(40(28-37)48(50)51)44-42(22-6-7-23-42)30-54-36-9-2-1-3-10-36/h1-5,8-21,28,44H,6-7,22-27,29-30H2,(H,45,49).

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide has a molecular weight of 796.42 g/mol, XLogP of 8.87, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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-[[1-(phenylsulfanylmethyl)cyclopentyl]amino]phenyl]sulfonylbenzamide is sourced from PubChem (CID 67069333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).