4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C42H45N5O6S2 — CID 169271900

About 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 169271900) has the molecular formula C42H45N5O6S2 and a molecular weight of 779.99 g/mol. Its IUPAC name is 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 169271900
• Molecular Formula: C42H45N5O6S2
• Molecular Weight: 779.99 g/mol
• Exact Mass: 779.28
• IUPAC Name: 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• SMILES: CCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c(CC)c2)c1
• InChI: InChI=1S/C42H45N5O6S2/c1-3-31-27-34(33-9-8-10-37(28-33)53-4-2)13-14-35(31)30-45-22-24-46(25-23-45)36-17-15-32(16-18-36)42(48)44-55(51,52)39-19-20-40(41(29-39)47(49)50)43-21-26-54-38-11-6-5-7-12-38/h5-20,27-29,43H,3-4,21-26,30H2,1-2H3,(H,44,48)
• InChIKey: ONQUCANIQZUOBG-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 134.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.99
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 169271900) is 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is CCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c(CC)c2)c1.

What is the InChIKey of 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The InChIKey is ONQUCANIQZUOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N5O6S2/c1-3-31-27-34(33-9-8-10-37(28-33)53-4-2)13-14-35(31)30-45-22-24-46(25-23-45)36-17-15-32(16-18-36)42(48)44-55(51,52)39-19-20-40(41(29-39)47(49)50)43-21-26-54-38-11-6-5-7-12-38/h5-20,27-29,43H,3-4,21-26,30H2,1-2H3,(H,44,48).

What are the key properties of 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 779.99 g/mol, XLogP of 7.87, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(3-ethoxyphenyl)-2-ethylphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 169271900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).