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

C41H43N5O7S2 — CID 164571084

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

4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 164571084) has the molecular formula C41H43N5O7S2 and a molecular weight of 781.96 g/mol. Its IUPAC name is 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 164571084
• Molecular Formula: C41H43N5O7S2
• Molecular Weight: 781.96 g/mol
• Exact Mass: 781.26
• IUPAC Name: 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]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(OC)c2)c1
• InChI: InChI=1S/C41H43N5O7S2/c1-3-53-35-9-7-8-31(26-35)32-12-13-33(40(27-32)52-2)29-44-21-23-45(24-22-44)34-16-14-30(15-17-34)41(47)43-55(50,51)37-18-19-38(39(28-37)46(48)49)42-20-25-54-36-10-5-4-6-11-36/h4-19,26-28,42H,3,20-25,29H2,1-2H3,(H,43,47)
• InChIKey: PNXGPVATIIPHAC-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 143.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.96
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 164571084) is 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

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

The canonical SMILES for 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]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(OC)c2)c1.

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

The InChIKey is PNXGPVATIIPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N5O7S2/c1-3-53-35-9-7-8-31(26-35)32-12-13-33(40(27-32)52-2)29-44-21-23-45(24-22-44)34-16-14-30(15-17-34)41(47)43-55(50,51)37-18-19-38(39(28-37)46(48)49)42-20-25-54-36-10-5-4-6-11-36/h4-19,26-28,42H,3,20-25,29H2,1-2H3,(H,43,47).

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

4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 781.96 g/mol, XLogP of 7.31, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 164571084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).