N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C16H18BrFN6O4S — CID 153114252

IUPACN'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESO=S(=O)(C1CC1)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C16H18BrFN6O4S/c17-12-5-10(1-4-13(12)18)20-16(21-25)14-15(23-28-22-14)19-6-9-7-24(8-9)29(26,27)11-2-3-11/h1,4-5,9,11,25H,2-3,6-8H2,(H,19,23)(H,20,21)
InChIKeyVTNVHDVJLPWXMQ-UHFFFAOYSA-N
MW489.33 g/mol
LogP1.86
Rot. Bonds7

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

N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 153114252) has the molecular formula C16H18BrFN6O4S and a molecular weight of 489.33 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID153114252
Molecular FormulaC16H18BrFN6O4S
Molecular Weight489.33 g/mol
Exact Mass488.03
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESO=S(=O)(C1CC1)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C16H18BrFN6O4S/c17-12-5-10(1-4-13(12)18)20-16(21-25)14-15(23-28-22-14)19-6-9-7-24(8-9)29(26,27)11-2-3-11/h1,4-5,9,11,25H,2-3,6-8H2,(H,19,23)(H,20,21)
InChIKeyVTNVHDVJLPWXMQ-UHFFFAOYSA-N
XLogP1.86
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.33
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 153114252) is N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is O=S(=O)(C1CC1)N1CC(CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is VTNVHDVJLPWXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN6O4S/c17-12-5-10(1-4-13(12)18)20-16(21-25)14-15(23-28-22-14)19-6-9-7-24(8-9)29(26,27)11-2-3-11/h1,4-5,9,11,25H,2-3,6-8H2,(H,19,23)(H,20,21).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 489.33 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 153114252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).