1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide

C19H26IN5O4S — CID 111134532

About 1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide

1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111134532) has the molecular formula C19H26IN5O4S and a molecular weight of 547.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
• PubChem CID: 111134532
• Molecular Formula: C19H26IN5O4S
• Molecular Weight: 547.42 g/mol
• Exact Mass: 547.08
• IUPAC Name: 1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCc1ccccc1.I
• InChI: InChI=1S/C19H25N5O4S.HI/c1-2-20-19(21-12-11-16-7-4-3-5-8-16)22-13-14-23-29(27,28)18-10-6-9-17(15-18)24(25)26;/h3-10,15,23H,2,11-14H2,1H3,(H2,20,21,22);1H
• InChIKey: HISIPMQAYGHNGY-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	2.29
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide (CID 111134532) is 1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCCc1ccccc1.I.

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

The InChIKey is HISIPMQAYGHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S.HI/c1-2-20-19(21-12-11-16-7-4-3-5-8-16)22-13-14-23-29(27,28)18-10-6-9-17(15-18)24(25)26;/h3-10,15,23H,2,11-14H2,1H3,(H2,20,21,22);1H.

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

1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 547.42 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111134532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).