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

C17H28IN5O4S — CID 110957515

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

1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 110957515) has the molecular formula C17H28IN5O4S and a molecular weight of 525.41 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• PubChem CID: 110957515
• Molecular Formula: C17H28IN5O4S
• Molecular Weight: 525.41 g/mol
• Exact Mass: 525.09
• IUPAC Name: 1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CCCCC1.I
• InChI: InChI=1S/C17H27N5O4S.HI/c1-2-18-17(21-14-7-4-3-5-8-14)19-11-12-20-27(25,26)16-10-6-9-15(13-16)22(23)24;/h6,9-10,13-14,20H,2-5,7-8,11-12H2,1H3,(H2,18,19,21);1H
• InChIKey: CQZLJUMFUYNNBC-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 125.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.41
LogP ≤ 5	2.38
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-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 110957515) is 1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is CCN/C(=N\CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NC1CCCCC1.I.

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

The InChIKey is CQZLJUMFUYNNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S.HI/c1-2-18-17(21-14-7-4-3-5-8-14)19-11-12-20-27(25,26)16-10-6-9-15(13-16)22(23)24;/h6,9-10,13-14,20H,2-5,7-8,11-12H2,1H3,(H2,18,19,21);1H.

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

1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 525.41 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-ethyl-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110957515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).