[2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate

C21H16Cl2F3N5O5S — CID 173251820

About [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate

[2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 173251820) has the molecular formula C21H16Cl2F3N5O5S and a molecular weight of 578.36 g/mol. Its IUPAC name is [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 173251820
• Molecular Formula: C21H16Cl2F3N5O5S
• Molecular Weight: 578.36 g/mol
• Exact Mass: 577.02
• IUPAC Name: [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate
• SMILES: NC(=NCl)Nc1cncc2cc(S(=O)(=O)N(CC(=O)OC(=O)C(F)(F)F)Cc3cccc(Cl)c3)ccc12
• InChI: InChI=1S/C21H16Cl2F3N5O5S/c22-14-3-1-2-12(6-14)10-31(11-18(32)36-19(33)21(24,25)26)37(34,35)15-4-5-16-13(7-15)8-28-9-17(16)29-20(27)30-23/h1-9H,10-11H2,(H3,27,29,30)
• InChIKey: QSJILCXZKVNYKD-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 144.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.36
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate?

The IUPAC name of [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate (CID 173251820) is [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate is NC(=NCl)Nc1cncc2cc(S(=O)(=O)N(CC(=O)OC(=O)C(F)(F)F)Cc3cccc(Cl)c3)ccc12.

What is the InChIKey of [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate?

The InChIKey is QSJILCXZKVNYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N5O5S/c22-14-3-1-2-12(6-14)10-31(11-18(32)36-19(33)21(24,25)26)37(34,35)15-4-5-16-13(7-15)8-28-9-17(16)29-20(27)30-23/h1-9H,10-11H2,(H3,27,29,30).

What are the key properties of [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate?

[2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 578.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[(N'-chlorocarbamimidoyl)amino]isoquinolin-7-yl]sulfonyl-[(3-chlorophenyl)methyl]amino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173251820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).