methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate

C22H23N7O9S2 — CID 67905489

About methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate

methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate (PubChem CID 67905489) has the molecular formula C22H23N7O9S2 and a molecular weight of 593.60 g/mol. Its IUPAC name is methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate
• PubChem CID: 67905489
• Molecular Formula: C22H23N7O9S2
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.10
• IUPAC Name: methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate
• SMILES: COC(=O)c1ccccc1S(=O)(=O)N=C(NNS(=O)(=O)c1ccccc1C(=O)OC)Nc1nc(C)nc(OC)n1
• InChI: InChI=1S/C22H23N7O9S2/c1-13-23-20(26-22(24-13)38-4)25-21(28-39(32,33)16-11-7-5-9-14(16)18(30)36-2)27-29-40(34,35)17-12-8-6-10-15(17)19(31)37-3/h5-12,29H,1-4H3,(H2,23,24,25,26,27,28)
• InChIKey: VRYHLQCWWKWGCN-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 217.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate?

The IUPAC name of methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate (CID 67905489) is methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate.

What is the SMILES notation for methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate?

The canonical SMILES for methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N=C(NNS(=O)(=O)c1ccccc1C(=O)OC)Nc1nc(C)nc(OC)n1.

What is the InChIKey of methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate?

The InChIKey is VRYHLQCWWKWGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O9S2/c1-13-23-20(26-22(24-13)38-4)25-21(28-39(32,33)16-11-7-5-9-14(16)18(30)36-2)27-29-40(34,35)17-12-8-6-10-15(17)19(31)37-3/h5-12,29H,1-4H3,(H2,23,24,25,26,27,28).

What are the key properties of methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate?

methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate has a molecular weight of 593.60 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[[N'-(2-methoxycarbonylphenyl)sulfonyl-N-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamimidoyl]amino]sulfamoyl]benzoate is sourced from PubChem (CID 67905489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).