1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide

C14H19BrFN7O3S — CID 145161573

About 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide

1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide (PubChem CID 145161573) has the molecular formula C14H19BrFN7O3S and a molecular weight of 464.32 g/mol. Its IUPAC name is 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide.

Molecular Properties

• Compound Name: 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide
• PubChem CID: 145161573
• Molecular Formula: C14H19BrFN7O3S
• Molecular Weight: 464.32 g/mol
• Exact Mass: 463.04
• IUPAC Name: 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide
• SMILES: [H]/N=C(C(/N)=N/c1ccc(F)c(Br)c1)\C(=N\CC1(CNS(N)(=O)=O)CC1)NO
• InChI: InChI=1S/C14H19BrFN7O3S/c15-9-5-8(1-2-10(9)16)22-12(18)11(17)13(23-24)20-6-14(3-4-14)7-21-27(19,25)26/h1-2,5,17,21,24H,3-4,6-7H2,(H2,18,22)(H,20,23)(H2,19,25,26)/b17-11-
• InChIKey: SESWXEZRJJZGRD-BOPFTXTBSA-N
• XLogP: 0.55
• TPSA: 179.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.32
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide?

The IUPAC name of 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide (CID 145161573) is 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide.

What is the SMILES notation for 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide?

The canonical SMILES for 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide is [H]/N=C(C(/N)=N/c1ccc(F)c(Br)c1)\C(=N\CC1(CNS(N)(=O)=O)CC1)NO.

What is the InChIKey of 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide?

The InChIKey is SESWXEZRJJZGRD-BOPFTXTBSA-N. The full InChI is InChI=1S/C14H19BrFN7O3S/c15-9-5-8(1-2-10(9)16)22-12(18)11(17)13(23-24)20-6-14(3-4-14)7-21-27(19,25)26/h1-2,5,17,21,24H,3-4,6-7H2,(H2,18,22)(H,20,23)(H2,19,25,26)/b17-11-.

What are the key properties of 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide?

1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide has a molecular weight of 464.32 g/mol, XLogP of 0.55, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide is sourced from PubChem (CID 145161573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).