4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid

C15H16IN5O6S — CID 162034413

About 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid

4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid (PubChem CID 162034413) has the molecular formula C15H16IN5O6S and a molecular weight of 521.29 g/mol. Its IUPAC name is 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
• PubChem CID: 162034413
• Molecular Formula: C15H16IN5O6S
• Molecular Weight: 521.29 g/mol
• Exact Mass: 520.99
• IUPAC Name: 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid
• SMILES: CCc1ccc(C(=O)O)c(I)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
• InChI: InChI=1S/C15H16IN5O6S/c1-4-8-5-6-9(12(22)23)10(16)11(8)28(25,26)21-14(24)19-13-17-7(2)18-15(20-13)27-3/h5-6H,4H2,1-3H3,(H,22,23)(H2,17,18,19,20,21,24)
• InChIKey: YWLLKJVUTDVNRP-UHFFFAOYSA-N
• XLogP: 1.56
• TPSA: 160.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.29
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?

The IUPAC name of 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid (CID 162034413) is 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid.

What is the SMILES notation for 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?

The canonical SMILES for 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid is CCc1ccc(C(=O)O)c(I)c1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1.

What is the InChIKey of 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?

The InChIKey is YWLLKJVUTDVNRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN5O6S/c1-4-8-5-6-9(12(22)23)10(16)11(8)28(25,26)21-14(24)19-13-17-7(2)18-15(20-13)27-3/h5-6H,4H2,1-3H3,(H,22,23)(H2,17,18,19,20,21,24).

What are the key properties of 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid?

4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid has a molecular weight of 521.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-2-iodo-3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]benzoic acid is sourced from PubChem (CID 162034413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).