1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

C23H24N6O4S2 — CID 56928678

About 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine

1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (PubChem CID 56928678) has the molecular formula C23H24N6O4S2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

Molecular Properties

• Compound Name: 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
• PubChem CID: 56928678
• Molecular Formula: C23H24N6O4S2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.13
• IUPAC Name: 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine
• SMILES: CCCS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)c1
• InChI: InChI=1S/C23H24N6O4S2/c1-2-14-34(30,31)29-20-4-3-5-22(15-20)35(32,33)21-8-6-18(7-9-21)16-26-23(27-17-24)28-19-10-12-25-13-11-19/h3-13,15,29H,2,14,16H2,1H3,(H2,25,26,27,28)
• InChIKey: XADXLSXNCYCDPK-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 153.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?

The IUPAC name of 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine (CID 56928678) is 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine.

What is the SMILES notation for 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?

The canonical SMILES for 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is CCCS(=O)(=O)Nc1cccc(S(=O)(=O)c2ccc(C/N=C(\NC#N)Nc3ccncc3)cc2)c1.

What is the InChIKey of 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?

The InChIKey is XADXLSXNCYCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S2/c1-2-14-34(30,31)29-20-4-3-5-22(15-20)35(32,33)21-8-6-18(7-9-21)16-26-23(27-17-24)28-19-10-12-25-13-11-19/h3-13,15,29H,2,14,16H2,1H3,(H2,25,26,27,28).

What are the key properties of 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine?

1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine has a molecular weight of 512.62 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[[4-[3-(propylsulfonylamino)phenyl]sulfonylphenyl]methyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 56928678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).