1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

C19H24FN5O4S — CID 111395193

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111395193) has the molecular formula C19H24FN5O4S and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• PubChem CID: 111395193
• Molecular Formula: C19H24FN5O4S
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.15
• IUPAC Name: 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCc1cccc(F)c1
• InChI: InChI=1S/C19H24FN5O4S/c1-2-21-19(22-10-9-15-5-3-6-16(20)13-15)23-11-12-24-30(28,29)18-8-4-7-17(14-18)25(26)27/h3-8,13-14,24H,2,9-12H2,1H3,(H2,21,22,23)
• InChIKey: XKHLPOXVQFJCEC-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 111395193) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCc1cccc(F)c1.

What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The InChIKey is XKHLPOXVQFJCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O4S/c1-2-21-19(22-10-9-15-5-3-6-16(20)13-15)23-11-12-24-30(28,29)18-8-4-7-17(14-18)25(26)27/h3-8,13-14,24H,2,9-12H2,1H3,(H2,21,22,23).

What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 437.50 g/mol, XLogP of 1.81, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111395193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).