5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid

C14H14IN5O6S — CID 74764358

About 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid

5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid (PubChem CID 74764358) has the molecular formula C14H14IN5O6S and a molecular weight of 507.27 g/mol. Its IUPAC name is 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid.

Molecular Properties

• Compound Name: 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid
• PubChem CID: 74764358
• Molecular Formula: C14H14IN5O6S
• Molecular Weight: 507.27 g/mol
• Exact Mass: 506.97
• IUPAC Name: 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid
• SMILES: COC(=O)c1ccc(I)cc1S(=O)(O)=NC(=O)Nc1nc(C)nc(OC)n1
• InChI: InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22,23,24)
• InChIKey: VRHIAGWYQWEVFP-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 152.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.27
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
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 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid?

The IUPAC name of 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid (CID 74764358) is 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid.

What is the SMILES notation for 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid?

The canonical SMILES for 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid is COC(=O)c1ccc(I)cc1S(=O)(O)=NC(=O)Nc1nc(C)nc(OC)n1.

What is the InChIKey of 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid?

The InChIKey is VRHIAGWYQWEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN5O6S/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2/h4-6H,1-3H3,(H2,16,17,18,19,20,22,23,24).

What are the key properties of 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid?

5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid has a molecular weight of 507.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-2-methoxycarbonyl-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzenesulfonimidic acid is sourced from PubChem (CID 74764358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).