2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide

C12H13F2NO3S — CID 54926669

IUPAC2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCO
InChIInChI=1S/C12H13F2NO3S/c1-8(2)15-19(17,18)12-9(4-3-5-16)6-10(13)7-11(12)14/h6-8,15-16H,5H2,1-2H3
InChIKeyQLSXLJIXGMDBLF-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.00
Rot. Bonds3

About 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide

2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 54926669) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID54926669
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCO
InChIInChI=1S/C12H13F2NO3S/c1-8(2)15-19(17,18)12-9(4-3-5-16)6-10(13)7-11(12)14/h6-8,15-16H,5H2,1-2H3
InChIKeyQLSXLJIXGMDBLF-UHFFFAOYSA-N
XLogP1.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide (CID 54926669) is 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCO.
What is the InChIKey of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is QLSXLJIXGMDBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-8(2)15-19(17,18)12-9(4-3-5-16)6-10(13)7-11(12)14/h6-8,15-16H,5H2,1-2H3.
What are the key properties of 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 289.30 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 54926669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).