4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide

C42H42ClN5O7S — CID 46831857

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide (PubChem CID 46831857) has the molecular formula C42H42ClN5O7S and a molecular weight of 796.35 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
• PubChem CID: 46831857
• Molecular Formula: C42H42ClN5O7S
• Molecular Weight: 796.35 g/mol
• Exact Mass: 795.25
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1
• InChI: InChI=1S/C42H42ClN5O7S/c43-33-12-10-31(11-13-33)37-9-5-4-6-32(37)29-46-20-22-47(23-21-46)34-14-16-38(41(26-34)55-35-7-2-1-3-8-35)42(49)45-56(52,53)36-15-17-39(40(27-36)48(50)51)44-28-30-18-24-54-25-19-30/h1-17,26-27,30,44H,18-25,28-29H2,(H,45,49)
• InChIKey: UAGRFZKJJKZMPI-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 143.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.35
LogP ≤ 5	7.99
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-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide (CID 46831857) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1Oc1ccccc1.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

The InChIKey is UAGRFZKJJKZMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42ClN5O7S/c43-33-12-10-31(11-13-33)37-9-5-4-6-32(37)29-46-20-22-47(23-21-46)34-14-16-38(41(26-34)55-35-7-2-1-3-8-35)42(49)45-56(52,53)36-15-17-39(40(27-36)48(50)51)44-28-30-18-24-54-25-19-30/h1-17,26-27,30,44H,18-25,28-29H2,(H,45,49).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide?

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide has a molecular weight of 796.35 g/mol, XLogP of 7.99, 13 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-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-phenoxybenzamide is sourced from PubChem (CID 46831857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).