4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide

C44H42ClN5O7S — CID 131971777

About 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide (PubChem CID 131971777) has the molecular formula C44H42ClN5O7S and a molecular weight of 820.37 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide
• PubChem CID: 131971777
• Molecular Formula: C44H42ClN5O7S
• Molecular Weight: 820.37 g/mol
• Exact Mass: 819.25
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2=CCOC=C2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1OCCc1ccccc1
• InChI: InChI=1S/C44H42ClN5O7S/c45-36-12-10-34(11-13-36)39-9-5-4-8-35(39)31-48-21-23-49(24-22-48)37-14-16-40(43(28-37)57-27-20-32-6-2-1-3-7-32)44(51)47-58(54,55)38-15-17-41(42(29-38)50(52)53)46-30-33-18-25-56-26-19-33/h1-19,25,28-29,46H,20-24,26-27,30-31H2,(H,47,51)
• InChIKey: IIFPBWPBRKQZTI-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 143.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.37
LogP ≤ 5	7.86
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-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide (CID 131971777) is 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide.

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

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide is O=C(NS(=O)(=O)c1ccc(NCC2=CCOC=C2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1OCCc1ccccc1.

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

The InChIKey is IIFPBWPBRKQZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42ClN5O7S/c45-36-12-10-34(11-13-36)39-9-5-4-8-35(39)31-48-21-23-49(24-22-48)37-14-16-40(43(28-37)57-27-20-32-6-2-1-3-7-32)44(51)47-58(54,55)38-15-17-41(42(29-38)50(52)53)46-30-33-18-25-56-26-19-33/h1-19,25,28-29,46H,20-24,26-27,30-31H2,(H,47,51).

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

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide has a molecular weight of 820.37 g/mol, XLogP of 7.86, 15 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-(2H-pyran-4-ylmethylamino)phenyl]sulfonyl-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 131971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).