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

C9H10BrF2NO3S — CID 164638772

IUPAC3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccc(F)c(Br)c1F
InChIInChI=1S/C9H10BrF2NO3S/c1-5(4-14)13-17(15,16)7-3-2-6(11)8(10)9(7)12/h2-3,5,13-14H,4H2,1H3/t5-/m0/s1
InChIKeyZTWFRDQSCFFXKV-YFKPBYRVSA-N
MW330.15 g/mol
LogP1.39
Rot. Bonds4

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

3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide (PubChem CID 164638772) has the molecular formula C9H10BrF2NO3S and a molecular weight of 330.15 g/mol. Its IUPAC name is 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
PubChem CID164638772
Molecular FormulaC9H10BrF2NO3S
Molecular Weight330.15 g/mol
Exact Mass328.95
IUPAC Name3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccc(F)c(Br)c1F
InChIInChI=1S/C9H10BrF2NO3S/c1-5(4-14)13-17(15,16)7-3-2-6(11)8(10)9(7)12/h2-3,5,13-14H,4H2,1H3/t5-/m0/s1
InChIKeyZTWFRDQSCFFXKV-YFKPBYRVSA-N
XLogP1.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 51.39
H-Bond Donors ≤ 52
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]benzenesulfonamide?
The IUPAC name of 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide (CID 164638772) is 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide is C[C@@H](CO)NS(=O)(=O)c1ccc(F)c(Br)c1F.
What is the InChIKey of 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
The InChIKey is ZTWFRDQSCFFXKV-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H10BrF2NO3S/c1-5(4-14)13-17(15,16)7-3-2-6(11)8(10)9(7)12/h2-3,5,13-14H,4H2,1H3/t5-/m0/s1.
What are the key properties of 3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide?
3-bromo-2,4-difluoro-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide has a molecular weight of 330.15 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 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]benzenesulfonamide is sourced from PubChem (CID 164638772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).