N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide

C14H17BrFN7O5S — CID 139339348

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCC1(CONc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1
InChIInChI=1S/C14H17BrFN7O5S/c15-9-5-8(1-2-10(9)16)19-12(20-24)11-13(23-28-21-11)22-27-7-14(3-4-14)6-18-29(17,25)26/h1-2,5,18,24H,3-4,6-7H2,(H,19,20)(H,22,23)(H2,17,25,26)
InChIKeyQZJMVNQILSSVOQ-UHFFFAOYSA-N
MW494.30 g/mol
LogP0.95
Rot. Bonds9

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139339348) has the molecular formula C14H17BrFN7O5S and a molecular weight of 494.30 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139339348
Molecular FormulaC14H17BrFN7O5S
Molecular Weight494.30 g/mol
Exact Mass493.02
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)NCC1(CONc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1
InChIInChI=1S/C14H17BrFN7O5S/c15-9-5-8(1-2-10(9)16)19-12(20-24)11-13(23-28-21-11)22-27-7-14(3-4-14)6-18-29(17,25)26/h1-2,5,18,24H,3-4,6-7H2,(H,19,20)(H,22,23)(H2,17,25,26)
InChIKeyQZJMVNQILSSVOQ-UHFFFAOYSA-N
XLogP0.95
TPSA176.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 50.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

Analyze N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide (CID 139339348) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCC1(CONc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)CC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is QZJMVNQILSSVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN7O5S/c15-9-5-8(1-2-10(9)16)19-12(20-24)11-13(23-28-21-11)22-27-7-14(3-4-14)6-18-29(17,25)26/h1-2,5,18,24H,3-4,6-7H2,(H,19,20)(H,22,23)(H2,17,25,26).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 494.30 g/mol, XLogP of 0.95, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-[(sulfamoylamino)methyl]cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139339348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).