2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide

C31H30N6O10S2 — CID 43891787

About 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide (PubChem CID 43891787) has the molecular formula C31H30N6O10S2 and a molecular weight of 710.75 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
• PubChem CID: 43891787
• Molecular Formula: C31H30N6O10S2
• Molecular Weight: 710.75 g/mol
• Exact Mass: 710.15
• IUPAC Name: 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide
• SMILES: CC(CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C31H30N6O10S2/c1-23(33-31(39)22-35(25-11-9-13-27(19-25)37(42)43)49(46,47)29-16-6-3-7-17-29)20-32-30(38)21-34(24-10-8-12-26(18-24)36(40)41)48(44,45)28-14-4-2-5-15-28/h2-19,23H,20-22H2,1H3,(H,32,38)(H,33,39)
• InChIKey: QZMZVDJMFCXBHD-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 219.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.75
LogP ≤ 5	3.21
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 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide (CID 43891787) is 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide is CC(CNC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide?

The InChIKey is QZMZVDJMFCXBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O10S2/c1-23(33-31(39)22-35(25-11-9-13-27(19-25)37(42)43)49(46,47)29-16-6-3-7-17-29)20-32-30(38)21-34(24-10-8-12-26(18-24)36(40)41)48(44,45)28-14-4-2-5-15-28/h2-19,23H,20-22H2,1H3,(H,32,38)(H,33,39).

What are the key properties of 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide?

2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide has a molecular weight of 710.75 g/mol, XLogP of 3.21, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]amino]propyl]acetamide is sourced from PubChem (CID 43891787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).