5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide

C29H32FN5O4S2 — CID 169235073

About 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide

5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide (PubChem CID 169235073) has the molecular formula C29H32FN5O4S2 and a molecular weight of 597.74 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide
• PubChem CID: 169235073
• Molecular Formula: C29H32FN5O4S2
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.19
• IUPAC Name: 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide
• SMILES: Cc1ccc(S(=O)(=O)N/C(=N\C2CCC(S(N)(=O)=O)CC2)N2CC(c3ccccc3)C(c3ccc(F)cc3)=N2)cc1
• InChI: InChI=1S/C29H32FN5O4S2/c1-20-7-15-26(16-8-20)41(38,39)34-29(32-24-13-17-25(18-14-24)40(31,36)37)35-19-27(21-5-3-2-4-6-21)28(33-35)22-9-11-23(30)12-10-22/h2-12,15-16,24-25,27H,13-14,17-19H2,1H3,(H,32,34)(H2,31,36,37)
• InChIKey: YIUNOFIQCSFGHU-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 134.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide?

The IUPAC name of 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide (CID 169235073) is 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide.

What is the SMILES notation for 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide?

The canonical SMILES for 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide is Cc1ccc(S(=O)(=O)N/C(=N\C2CCC(S(N)(=O)=O)CC2)N2CC(c3ccccc3)C(c3ccc(F)cc3)=N2)cc1.

What is the InChIKey of 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide?

The InChIKey is YIUNOFIQCSFGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O4S2/c1-20-7-15-26(16-8-20)41(38,39)34-29(32-24-13-17-25(18-14-24)40(31,36)37)35-19-27(21-5-3-2-4-6-21)28(33-35)22-9-11-23(30)12-10-22/h2-12,15-16,24-25,27H,13-14,17-19H2,1H3,(H,32,34)(H2,31,36,37).

What are the key properties of 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide?

5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide has a molecular weight of 597.74 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-N-(4-methylphenyl)sulfonyl-4-phenyl-N'-(4-sulfamoylcyclohexyl)-3,4-dihydropyrazole-2-carboximidamide is sourced from PubChem (CID 169235073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).