4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide

C12H16BrF2NO3S — CID 21078696

IUPAC4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(CO)NS(=O)(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H16BrF2NO3S/c1-3-7(2)11(6-17)16-20(18,19)12-5-9(14)8(13)4-10(12)15/h4-5,7,11,16-17H,3,6H2,1-2H3
InChIKeyZNNSAWMLAHBXJL-UHFFFAOYSA-N
MW372.23 g/mol
LogP2.41
Rot. Bonds6

About 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide

4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide (PubChem CID 21078696) has the molecular formula C12H16BrF2NO3S and a molecular weight of 372.23 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide
PubChem CID21078696
Molecular FormulaC12H16BrF2NO3S
Molecular Weight372.23 g/mol
Exact Mass371.00
IUPAC Name4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(CO)NS(=O)(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C12H16BrF2NO3S/c1-3-7(2)11(6-17)16-20(18,19)12-5-9(14)8(13)4-10(12)15/h4-5,7,11,16-17H,3,6H2,1-2H3
InChIKeyZNNSAWMLAHBXJL-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide (CID 21078696) is 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide is CCC(C)C(CO)NS(=O)(=O)c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is ZNNSAWMLAHBXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NO3S/c1-3-7(2)11(6-17)16-20(18,19)12-5-9(14)8(13)4-10(12)15/h4-5,7,11,16-17H,3,6H2,1-2H3.
What are the key properties of 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide?
4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 372.23 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-(1-hydroxy-3-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 21078696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).