N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

C22H30FIN4O3S — CID 111614525

About N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide

N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (PubChem CID 111614525) has the molecular formula C22H30FIN4O3S and a molecular weight of 576.48 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• PubChem CID: 111614525
• Molecular Formula: C22H30FIN4O3S
• Molecular Weight: 576.48 g/mol
• Exact Mass: 576.11
• IUPAC Name: N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
• SMILES: CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCNC(=O)Cc1cccc(F)c1.I
• InChI: InChI=1S/C22H29FN4O3S.HI/c1-3-24-22(26-12-11-17-7-9-20(10-8-17)31(2,29)30)27-14-13-25-21(28)16-18-5-4-6-19(23)15-18;/h4-10,15H,3,11-14,16H2,1-2H3,(H,25,28)(H2,24,26,27);1H
• InChIKey: RJINNEXJBFBTAC-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 99.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.48
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide (CID 111614525) is N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is CCN/C(=N\CCc1ccc(S(C)(=O)=O)cc1)NCCNC(=O)Cc1cccc(F)c1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

The InChIKey is RJINNEXJBFBTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3S.HI/c1-3-24-22(26-12-11-17-7-9-20(10-8-17)31(2,29)30)27-14-13-25-21(28)16-18-5-4-6-19(23)15-18;/h4-10,15H,3,11-14,16H2,1-2H3,(H,25,28)(H2,24,26,27);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide?

N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide has a molecular weight of 576.48 g/mol, XLogP of 2.30, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[2-(4-methylsulfonylphenyl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide is sourced from PubChem (CID 111614525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).