N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

C19H24N4O8S2 — CID 92671719

About N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide

N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (PubChem CID 92671719) has the molecular formula C19H24N4O8S2 and a molecular weight of 500.56 g/mol. Its IUPAC name is N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
• PubChem CID: 92671719
• Molecular Formula: C19H24N4O8S2
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.10
• IUPAC Name: N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide
• SMILES: COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
• InChI: InChI=1S/C19H24N4O8S2/c1-13(2)21-33(29,30)16-8-9-18(31-3)17(11-16)20-19(24)12-22(32(4,27)28)14-6-5-7-15(10-14)23(25)26/h5-11,13,21H,12H2,1-4H3,(H,20,24)
• InChIKey: OXPBCJMLLVVZDU-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 165.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	1.69
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 N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?

The IUPAC name of N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide (CID 92671719) is N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide.

What is the SMILES notation for N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?

The canonical SMILES for N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.

What is the InChIKey of N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?

The InChIKey is OXPBCJMLLVVZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O8S2/c1-13(2)21-33(29,30)16-8-9-18(31-3)17(11-16)20-19(24)12-22(32(4,27)28)14-6-5-7-15(10-14)23(25)26/h5-11,13,21H,12H2,1-4H3,(H,20,24).

What are the key properties of N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide?

N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide has a molecular weight of 500.56 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-(N-methylsulfonyl-3-nitroanilino)acetamide is sourced from PubChem (CID 92671719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).