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

C38H37N5O6S2 — CID 164571101

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

4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 164571101) has the molecular formula C38H37N5O6S2 and a molecular weight of 723.88 g/mol. Its IUPAC name is 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 164571101
• Molecular Formula: C38H37N5O6S2
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.22
• IUPAC Name: 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3cccc(O)c3)CC2)cc1
• InChI: InChI=1S/C38H37N5O6S2/c44-32-9-6-8-29(25-32)35-12-5-4-7-30(35)27-41-20-22-42(23-21-41)31-15-13-28(14-16-31)38(45)40-51(48,49)34-17-18-36(37(26-34)43(46)47)39-19-24-50-33-10-2-1-3-11-33/h1-18,25-26,39,44H,19-24,27H2,(H,40,45)
• InChIKey: WVZDHJJUUBUUMT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 145.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
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-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 164571101) is 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccccc3-c3cccc(O)c3)CC2)cc1.

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

The InChIKey is WVZDHJJUUBUUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O6S2/c44-32-9-6-8-29(25-32)35-12-5-4-7-30(35)27-41-20-22-42(23-21-41)31-15-13-28(14-16-31)38(45)40-51(48,49)34-17-18-36(37(26-34)43(46)47)39-19-24-50-33-10-2-1-3-11-33/h1-18,25-26,39,44H,19-24,27H2,(H,40,45).

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

4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 723.88 g/mol, XLogP of 6.61, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 164571101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).