1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

C20H33IN6O2S — CID 111279388

About 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111279388) has the molecular formula C20H33IN6O2S and a molecular weight of 548.50 g/mol. Its IUPAC name is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111279388
• Molecular Formula: C20H33IN6O2S
• Molecular Weight: 548.50 g/mol
• Exact Mass: 548.14
• IUPAC Name: 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)NCCNS(=O)(=O)c1cc(C)ccc1C.I
• InChI: InChI=1S/C20H32N6O2S.HI/c1-15-7-8-16(2)19(13-15)29(27,28)24-11-10-23-20(21-5)22-9-6-12-26-18(4)14-17(3)25-26;/h7-8,13-14,24H,6,9-12H2,1-5H3,(H2,21,22,23);1H
• InChIKey: GOBGPNWQICYYCY-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 100.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.50
LogP ≤ 5	2.27
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide (CID 111279388) is 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1nc(C)cc1C)NCCNS(=O)(=O)c1cc(C)ccc1C.I.

What is the InChIKey of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

The InChIKey is GOBGPNWQICYYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O2S.HI/c1-15-7-8-16(2)19(13-15)29(27,28)24-11-10-23-20(21-5)22-9-6-12-26-18(4)14-17(3)25-26;/h7-8,13-14,24H,6,9-12H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide?

1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 548.50 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111279388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).