3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide

C10H12BrF2NO3S — CID 164636867

IUPAC3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide
SMILESC[C@@H](CO)N(C)S(=O)(=O)c1ccc(F)c(Br)c1F
InChIInChI=1S/C10H12BrF2NO3S/c1-6(5-15)14(2)18(16,17)8-4-3-7(12)9(11)10(8)13/h3-4,6,15H,5H2,1-2H3/t6-/m0/s1
InChIKeyOXXGOTXGLWLHFO-LURJTMIESA-N
MW344.18 g/mol
LogP1.73
Rot. Bonds4

About 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide

3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide (PubChem CID 164636867) has the molecular formula C10H12BrF2NO3S and a molecular weight of 344.18 g/mol. Its IUPAC name is 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide
PubChem CID164636867
Molecular FormulaC10H12BrF2NO3S
Molecular Weight344.18 g/mol
Exact Mass342.97
IUPAC Name3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide
SMILESC[C@@H](CO)N(C)S(=O)(=O)c1ccc(F)c(Br)c1F
InChIInChI=1S/C10H12BrF2NO3S/c1-6(5-15)14(2)18(16,17)8-4-3-7(12)9(11)10(8)13/h3-4,6,15H,5H2,1-2H3/t6-/m0/s1
InChIKeyOXXGOTXGLWLHFO-LURJTMIESA-N
XLogP1.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.18
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide (CID 164636867) is 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide is C[C@@H](CO)N(C)S(=O)(=O)c1ccc(F)c(Br)c1F.
What is the InChIKey of 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide?
The InChIKey is OXXGOTXGLWLHFO-LURJTMIESA-N. The full InChI is InChI=1S/C10H12BrF2NO3S/c1-6(5-15)14(2)18(16,17)8-4-3-7(12)9(11)10(8)13/h3-4,6,15H,5H2,1-2H3/t6-/m0/s1.
What are the key properties of 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide?
3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide has a molecular weight of 344.18 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 164636867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).