4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C33H36N4O6S2 — CID 11707282

About 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 11707282) has the molecular formula C33H36N4O6S2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 11707282
• Molecular Formula: C33H36N4O6S2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.21
• IUPAC Name: 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
• SMILES: COc1cc(CCCN(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C33H36N4O6S2/c1-36(2)20-7-8-24-11-17-29(32(22-24)43-3)25-12-14-26(15-13-25)33(38)35-45(41,42)28-16-18-30(31(23-28)37(39)40)34-19-21-44-27-9-5-4-6-10-27/h4-6,9-18,22-23,34H,7-8,19-21H2,1-3H3,(H,35,38)
• InChIKey: QJXYANOGESSWIK-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 11707282) is 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is COc1cc(CCCN(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

The InChIKey is QJXYANOGESSWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6S2/c1-36(2)20-7-8-24-11-17-29(32(22-24)43-3)25-12-14-26(15-13-25)33(38)35-45(41,42)28-16-18-30(31(23-28)37(39)40)34-19-21-44-27-9-5-4-6-10-27/h4-6,9-18,22-23,34H,7-8,19-21H2,1-3H3,(H,35,38).

What are the key properties of 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?

4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 648.81 g/mol, XLogP of 6.09, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 11707282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).