1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C15H23ClIN7O2S — CID 111706758

About 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111706758) has the molecular formula C15H23ClIN7O2S and a molecular weight of 527.82 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111706758
• Molecular Formula: C15H23ClIN7O2S
• Molecular Weight: 527.82 g/mol
• Exact Mass: 527.04
• IUPAC Name: 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ncnn1C)NCCNS(=O)(=O)c1cccc(Cl)c1.I
• InChI: InChI=1S/C15H22ClN7O2S.HI/c1-3-17-15(19-10-14-20-11-21-23(14)2)18-7-8-22-26(24,25)13-6-4-5-12(16)9-13;/h4-6,9,11,22H,3,7-8,10H2,1-2H3,(H2,17,18,19);1H
• InChIKey: ILJZTQGIIUOSHM-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 113.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.82
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111706758) is 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncnn1C)NCCNS(=O)(=O)c1cccc(Cl)c1.I.

What is the InChIKey of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is ILJZTQGIIUOSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN7O2S.HI/c1-3-17-15(19-10-14-20-11-21-23(14)2)18-7-8-22-26(24,25)13-6-4-5-12(16)9-13;/h4-6,9,11,22H,3,7-8,10H2,1-2H3,(H2,17,18,19);1H.

What are the key properties of 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 527.82 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111706758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).