N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

C18H25BrFN7O3S — CID 156675046

About N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 156675046) has the molecular formula C18H25BrFN7O3S and a molecular weight of 518.41 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 156675046
• Molecular Formula: C18H25BrFN7O3S
• Molecular Weight: 518.41 g/mol
• Exact Mass: 517.09
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCC1CCCC(CCNS(N)(=O)=O)C1
• InChI: InChI=1S/C18H25BrFN7O3S/c19-14-9-13(4-5-15(14)20)25-17(21)16-18(27-30-26-16)23-10-12-3-1-2-11(8-12)6-7-24-31(22,28)29/h4-5,9,11-12,24H,1-3,6-8,10H2,(H2,21,25)(H,23,27)(H2,22,28,29)
• InChIKey: ODWLGSXQDIVCCA-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 161.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.41
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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 N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 156675046) is N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1ccc(F)c(Br)c1)c1nonc1NCC1CCCC(CCNS(N)(=O)=O)C1.

What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is ODWLGSXQDIVCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFN7O3S/c19-14-9-13(4-5-15(14)20)25-17(21)16-18(27-30-26-16)23-10-12-3-1-2-11(8-12)6-7-24-31(22,28)29/h4-5,9,11-12,24H,1-3,6-8,10H2,(H2,21,25)(H,23,27)(H2,22,28,29).

What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 518.41 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 156675046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).