2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

C25H26N4O9S2 — CID 43893310

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 43893310) has the molecular formula C25H26N4O9S2 and a molecular weight of 590.64 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
• PubChem CID: 43893310
• Molecular Formula: C25H26N4O9S2
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.11
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide
• SMILES: COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C25H26N4O9S2/c1-37-24-12-11-22(39(33,34)27-13-15-38-16-14-27)17-23(24)26-25(30)18-28(19-7-9-20(10-8-19)29(31)32)40(35,36)21-5-3-2-4-6-21/h2-12,17H,13-16,18H2,1H3,(H,26,30)
• InChIKey: NTJXQDSZKYUMKZ-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 165.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide (CID 43893310) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?

The InChIKey is NTJXQDSZKYUMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O9S2/c1-37-24-12-11-22(39(33,34)27-13-15-38-16-14-27)17-23(24)26-25(30)18-28(19-7-9-20(10-8-19)29(31)32)40(35,36)21-5-3-2-4-6-21/h2-12,17H,13-16,18H2,1H3,(H,26,30).

What are the key properties of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide?

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 590.64 g/mol, XLogP of 2.46, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43893310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).