2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

C22H30FIN4O3S — CID 109446596

About 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide

2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (PubChem CID 109446596) has the molecular formula C22H30FIN4O3S and a molecular weight of 576.48 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
• PubChem CID: 109446596
• Molecular Formula: C22H30FIN4O3S
• Molecular Weight: 576.48 g/mol
• Exact Mass: 576.11
• IUPAC Name: 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(=O)Nc1cccc(CC)c1.I
• InChI: InChI=1S/C22H29FN4O3S.HI/c1-4-16-7-6-8-20(11-16)27-21(28)14-26-22(24-5-2)25-13-18-12-19(23)10-9-17(18)15-31(3,29)30;/h6-12H,4-5,13-15H2,1-3H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: YNXGGWHLTZIXQX-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 99.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?

The IUPAC name of 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide (CID 109446596) is 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide.

What is the SMILES notation for 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?

The canonical SMILES for 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1CS(C)(=O)=O)NCC(=O)Nc1cccc(CC)c1.I.

What is the InChIKey of 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?

The InChIKey is YNXGGWHLTZIXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S.HI/c1-4-16-7-6-8-20(11-16)27-21(28)14-26-22(24-5-2)25-13-18-12-19(23)10-9-17(18)15-31(3,29)30;/h6-12H,4-5,13-15H2,1-3H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide?

2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide has a molecular weight of 576.48 g/mol, XLogP of 3.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N-(3-ethylphenyl)acetamide;hydroiodide is sourced from PubChem (CID 109446596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).