3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide

C11H15BrFN3O3S — CID 116529743

IUPAC3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H15BrFN3O3S/c1-7(5-11(14)15-17)16(2)20(18,19)10-4-3-8(12)6-9(10)13/h3-4,6-7,17H,5H2,1-2H3,(H2,14,15)
InChIKeyAEPNMBHYWHCDLP-UHFFFAOYSA-N
MW368.23 g/mol
LogP1.73
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide

3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide (PubChem CID 116529743) has the molecular formula C11H15BrFN3O3S and a molecular weight of 368.23 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide
PubChem CID116529743
Molecular FormulaC11H15BrFN3O3S
Molecular Weight368.23 g/mol
Exact Mass367.00
IUPAC Name3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide
SMILESCC(C/C(N)=N/O)N(C)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H15BrFN3O3S/c1-7(5-11(14)15-17)16(2)20(18,19)10-4-3-8(12)6-9(10)13/h3-4,6-7,17H,5H2,1-2H3,(H2,14,15)
InChIKeyAEPNMBHYWHCDLP-UHFFFAOYSA-N
XLogP1.73
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 116528424
4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
CID 97455770
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530
2-[(4-bromo-2-fluorophenyl)sulfonyl-ethylamino]acetamide
CID 103103881
4-bromo-N-[3-(dimethylamino)propyl]-N-ethyl-2-fluorobenzenesulfonamide
CID 102995921
3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 116527549
N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide
CID 76987843
4-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 75509763
4-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzenesulfonamide
CID 116527769
4-bromo-2-fluoro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 116527699
2-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 116528263
N'-hydroxy-3-[methyl(1H-pyrazol-5-ylsulfonyl)amino]butanimidamide
CID 102693863

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide (CID 116529743) is 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide is CC(C/C(N)=N/O)N(C)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide?
The InChIKey is AEPNMBHYWHCDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3O3S/c1-7(5-11(14)15-17)16(2)20(18,19)10-4-3-8(12)6-9(10)13/h3-4,6-7,17H,5H2,1-2H3,(H2,14,15).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide?
3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide has a molecular weight of 368.23 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 116529743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).