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

C17H29N5O6S — CID 111404711

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

1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111404711) has the molecular formula C17H29N5O6S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• PubChem CID: 111404711
• Molecular Formula: C17H29N5O6S
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.18
• IUPAC Name: 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine
• SMILES: CCN/C(=N\CCCOCCOC)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C17H29N5O6S/c1-3-18-17(19-8-5-11-28-13-12-27-2)20-9-10-21-29(25,26)16-7-4-6-15(14-16)22(23)24/h4,6-7,14,21H,3,5,8-13H2,1-2H3,(H2,18,19,20)
• InChIKey: XAWMJFPMDXIGNE-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 144.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine?

The IUPAC name of 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine (CID 111404711) is 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine.

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

The canonical SMILES for 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is CCN/C(=N\CCCOCCOC)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is XAWMJFPMDXIGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O6S/c1-3-18-17(19-8-5-11-28-13-12-27-2)20-9-10-21-29(25,26)16-7-4-6-15(14-16)22(23)24/h4,6-7,14,21H,3,5,8-13H2,1-2H3,(H2,18,19,20).

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

1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 431.52 g/mol, XLogP of 0.48, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111404711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).