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

C16H21BrFN7O4S — CID 162644306

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(1R,3R)-3-(sulfamoylamino)cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 162644306) has the molecular formula C16H21BrFN7O4S and a molecular weight of 506.36 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(1R,3R)-3-(sulfamoylamino)cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(1R,3R)-3-(sulfamoylamino)cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 162644306
• Molecular Formula: C16H21BrFN7O4S
• Molecular Weight: 506.36 g/mol
• Exact Mass: 505.05
• IUPAC Name: N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(1R,3R)-3-(sulfamoylamino)cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: NS(=O)(=O)N[C@@H]1CCC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
• InChI: InChI=1S/C16H21BrFN7O4S/c17-12-7-10(4-5-13(12)18)21-16(22-26)14-15(24-29-23-14)20-8-9-2-1-3-11(6-9)25-30(19,27)28/h4-5,7,9,11,25-26H,1-3,6,8H2,(H,20,24)(H,21,22)(H2,19,27,28)/t9-,11-/m1/s1
• InChIKey: XNXRIEPYYJMBHW-MWLCHTKSSA-N
• XLogP: 1.79
• TPSA: 167.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.36
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(1R,3R)-3-(sulfamoylamino)cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 162644306) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(1R,3R)-3-(sulfamoylamino)cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

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

The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(1R,3R)-3-(sulfamoylamino)cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)N[C@@H]1CCC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.

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

The InChIKey is XNXRIEPYYJMBHW-MWLCHTKSSA-N. The full InChI is InChI=1S/C16H21BrFN7O4S/c17-12-7-10(4-5-13(12)18)21-16(22-26)14-15(24-29-23-14)20-8-9-2-1-3-11(6-9)25-30(19,27)28/h4-5,7,9,11,25-26H,1-3,6,8H2,(H,20,24)(H,21,22)(H2,19,27,28)/t9-,11-/m1/s1.

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(1R,3R)-3-(sulfamoylamino)cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 506.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(1R,3R)-3-(sulfamoylamino)cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 162644306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).