1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine

C26H35FN6O3S — CID 91321134

About 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine

1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine (PubChem CID 91321134) has the molecular formula C26H35FN6O3S and a molecular weight of 530.67 g/mol. Its IUPAC name is 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine.

Molecular Properties

• Compound Name: 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
• PubChem CID: 91321134
• Molecular Formula: C26H35FN6O3S
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine
• SMILES: N#CN/C(=N\CCCCCCCNS(=O)(=O)c1ccc(F)cc1OC1CCCCC1)Nc1ccncc1
• InChI: InChI=1S/C26H35FN6O3S/c27-21-11-12-25(24(19-21)36-23-9-5-4-6-10-23)37(34,35)32-16-8-3-1-2-7-15-30-26(31-20-28)33-22-13-17-29-18-14-22/h11-14,17-19,23,32H,1-10,15-16H2,(H2,29,30,31,33)
• InChIKey: COXOKORSNZXENW-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 128.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.70
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': '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-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine?

The IUPAC name of 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine (CID 91321134) is 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine.

What is the SMILES notation for 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine?

The canonical SMILES for 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine is N#CN/C(=N\CCCCCCCNS(=O)(=O)c1ccc(F)cc1OC1CCCCC1)Nc1ccncc1.

What is the InChIKey of 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine?

The InChIKey is COXOKORSNZXENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN6O3S/c27-21-11-12-25(24(19-21)36-23-9-5-4-6-10-23)37(34,35)32-16-8-3-1-2-7-15-30-26(31-20-28)33-22-13-17-29-18-14-22/h11-14,17-19,23,32H,1-10,15-16H2,(H2,29,30,31,33).

What are the key properties of 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine?

1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine has a molecular weight of 530.67 g/mol, XLogP of 4.70, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-2-[7-[(2-cyclohexyloxy-4-fluorophenyl)sulfonylamino]heptyl]-3-pyridin-4-ylguanidine is sourced from PubChem (CID 91321134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).