1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C22H29IN4O3S — CID 111600047

About 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111600047) has the molecular formula C22H29IN4O3S and a molecular weight of 556.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111600047
• Molecular Formula: C22H29IN4O3S
• Molecular Weight: 556.47 g/mol
• Exact Mass: 556.10
• IUPAC Name: 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCOc2ccccc21
• InChI: InChI=1S/C22H28N4O3S.HI/c23-22(25-20-11-14-29-21-10-3-2-9-19(20)21)24-16-17-7-6-8-18(15-17)30(27,28)26-12-4-1-5-13-26;/h2-3,6-10,15,20H,1,4-5,11-14,16H2,(H3,23,24,25);1H
• InChIKey: WNFSAOGPRPJOBQ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.47
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111600047) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1cccc(S(=O)(=O)N2CCCCC2)c1)NC1CCOc2ccccc21.

What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

The InChIKey is WNFSAOGPRPJOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.HI/c23-22(25-20-11-14-29-21-10-3-2-9-19(20)21)24-16-17-7-6-8-18(15-17)30(27,28)26-12-4-1-5-13-26;/h2-3,6-10,15,20H,1,4-5,11-14,16H2,(H3,23,24,25);1H.

What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?

1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111600047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).