1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene

C9H10BrFN2O3S — CID 168901094

IUPAC1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene
SMILESCNS(=O)N(CC=O)c1c(O)ccc(Br)c1F
InChIInChI=1S/C9H10BrFN2O3S/c1-12-17(16)13(4-5-14)9-7(15)3-2-6(10)8(9)11/h2-3,5,12,15H,4H2,1H3
InChIKeyHBGXNYBOVRVYID-UHFFFAOYSA-N
MW325.16 g/mol
LogP1.10
Rot. Bonds5

About 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene

1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene (PubChem CID 168901094) has the molecular formula C9H10BrFN2O3S and a molecular weight of 325.16 g/mol. Its IUPAC name is 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene
PubChem CID168901094
Molecular FormulaC9H10BrFN2O3S
Molecular Weight325.16 g/mol
Exact Mass323.96
IUPAC Name1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene
SMILESCNS(=O)N(CC=O)c1c(O)ccc(Br)c1F
InChIInChI=1S/C9H10BrFN2O3S/c1-12-17(16)13(4-5-14)9-7(15)3-2-6(10)8(9)11/h2-3,5,12,15H,4H2,1H3
InChIKeyHBGXNYBOVRVYID-UHFFFAOYSA-N
XLogP1.10
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene 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 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene?
The IUPAC name of 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene (CID 168901094) is 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene.
What is the SMILES notation for 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene?
The canonical SMILES for 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene is CNS(=O)N(CC=O)c1c(O)ccc(Br)c1F.
What is the InChIKey of 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene?
The InChIKey is HBGXNYBOVRVYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O3S/c1-12-17(16)13(4-5-14)9-7(15)3-2-6(10)8(9)11/h2-3,5,12,15H,4H2,1H3.
What are the key properties of 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene?
1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene has a molecular weight of 325.16 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-4-hydroxy-3-[methylsulfinamoyl(2-oxoethyl)amino]benzene is sourced from PubChem (CID 168901094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).