5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide

C11H15BrFNO4S — CID 118469781

IUPAC5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)NOCC(C)(C)O)cc1Br
InChIInChI=1S/C11H15BrFNO4S/c1-7-4-9(13)10(5-8(7)12)19(16,17)14-18-6-11(2,3)15/h4-5,14-15H,6H2,1-3H3
InChIKeyBIFCWLHKXUBFBR-UHFFFAOYSA-N
MW356.21 g/mol
LogP1.88
Rot. Bonds5

About 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide

5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide (PubChem CID 118469781) has the molecular formula C11H15BrFNO4S and a molecular weight of 356.21 g/mol. Its IUPAC name is 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
PubChem CID118469781
Molecular FormulaC11H15BrFNO4S
Molecular Weight356.21 g/mol
Exact Mass354.99
IUPAC Name5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
SMILESCc1cc(F)c(S(=O)(=O)NOCC(C)(C)O)cc1Br
InChIInChI=1S/C11H15BrFNO4S/c1-7-4-9(13)10(5-8(7)12)19(16,17)14-18-6-11(2,3)15/h4-5,14-15H,6H2,1-3H3
InChIKeyBIFCWLHKXUBFBR-UHFFFAOYSA-N
XLogP1.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

5-Bromo-2-fluoro-4-methylbenzenesulfonamide
CID 40427490
5-bromo-2-fluoro-N-(3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 118470287
5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 118470523
3-bromo-5-fluoro-N-(2-hydroxy-2-methylpropyl)-4-methylbenzenesulfonamide
CID 132260761
CID 173800200
CID 173800200
3-Bromo-2-fluoro-4-methylbenzene-1-sulfonamide
CID 165794251
3-Bromo-5-fluoro-4-methylbenzenesulfonamide
CID 171005656
3-bromo-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide
CID 125468116
3-bromo-5-fluoro-N-(2-hydroxy-2-methylpropyl)-4-(trideuteriomethyl)benzenesulfonamide
CID 132260434
3-bromo-4-(deuteriomethyl)-5-fluoro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 164836757

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide (CID 118469781) is 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide is Cc1cc(F)c(S(=O)(=O)NOCC(C)(C)O)cc1Br.
What is the InChIKey of 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
The InChIKey is BIFCWLHKXUBFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNO4S/c1-7-4-9(13)10(5-8(7)12)19(16,17)14-18-6-11(2,3)15/h4-5,14-15H,6H2,1-3H3.
What are the key properties of 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide?
5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide has a molecular weight of 356.21 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-fluoro-N-(2-hydroxy-2-methylpropoxy)-4-methylbenzenesulfonamide is sourced from PubChem (CID 118469781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).