4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide

C11H14BrF2NO3S — CID 10021275

IUPAC4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H14BrF2NO3S/c1-6(2)10(5-16)15-19(17,18)11-4-8(13)7(12)3-9(11)14/h3-4,6,10,15-16H,5H2,1-2H3/t10-/m1/s1
InChIKeyATZISNFOASGRHZ-SNVBAGLBSA-N
MW358.20 g/mol
LogP2.02
Rot. Bonds5

About 4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide

4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide (PubChem CID 10021275) has the molecular formula C11H14BrF2NO3S and a molecular weight of 358.20 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
PubChem CID10021275
Molecular FormulaC11H14BrF2NO3S
Molecular Weight358.20 g/mol
Exact Mass356.98
IUPAC Name4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
SMILESCC(C)[C@@H](CO)NS(=O)(=O)c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H14BrF2NO3S/c1-6(2)10(5-16)15-19(17,18)11-4-8(13)7(12)3-9(11)14/h3-4,6,10,15-16H,5H2,1-2H3/t10-/m1/s1
InChIKeyATZISNFOASGRHZ-SNVBAGLBSA-N
XLogP2.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.02
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-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide (CID 10021275) is 4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide is CC(C)[C@@H](CO)NS(=O)(=O)c1cc(F)c(Br)cc1F.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
The InChIKey is ATZISNFOASGRHZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H14BrF2NO3S/c1-6(2)10(5-16)15-19(17,18)11-4-8(13)7(12)3-9(11)14/h3-4,6,10,15-16H,5H2,1-2H3/t10-/m1/s1.
What are the key properties of 4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide?
4-bromo-2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide has a molecular weight of 358.20 g/mol, XLogP of 2.02, 5 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-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide is sourced from PubChem (CID 10021275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).