2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide

C24H26N4O8S2 — CID 43902177

About 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide (PubChem CID 43902177) has the molecular formula C24H26N4O8S2 and a molecular weight of 562.63 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
• PubChem CID: 43902177
• Molecular Formula: C24H26N4O8S2
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.12
• IUPAC Name: 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide
• SMILES: COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H26N4O8S2/c1-17(2)26-37(32,33)21-13-14-23(36-3)22(15-21)25-24(29)16-27(18-9-11-19(12-10-18)28(30)31)38(34,35)20-7-5-4-6-8-20/h4-15,17,26H,16H2,1-3H3,(H,25,29)
• InChIKey: ZMZYXLWJVOBWQD-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 165.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(propan-2-ylsulfamoyl)phenyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide (CID 43902177) is 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide.

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

The canonical SMILES for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide is COc1ccc(S(=O)(=O)NC(C)C)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-(propan-2-ylsulfamoyl)phenyl]acetamide?

The InChIKey is ZMZYXLWJVOBWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O8S2/c1-17(2)26-37(32,33)21-13-14-23(36-3)22(15-21)25-24(29)16-27(18-9-11-19(12-10-18)28(30)31)38(34,35)20-7-5-4-6-8-20/h4-15,17,26H,16H2,1-3H3,(H,25,29).

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

2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide has a molecular weight of 562.63 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 43902177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).