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

C13H15F2NO3S — CID 60824878

IUPAC2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCCO
InChIInChI=1S/C13H15F2NO3S/c1-9(2)16-20(18,19)13-10(5-3-4-6-17)7-11(14)8-12(13)15/h7-9,16-17H,4,6H2,1-2H3
InChIKeyABBDGRFGBCGCSY-UHFFFAOYSA-N
MW303.33 g/mol
LogP1.39
Rot. Bonds4

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

2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 60824878) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID60824878
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCCO
InChIInChI=1S/C13H15F2NO3S/c1-9(2)16-20(18,19)13-10(5-3-4-6-17)7-11(14)8-12(13)15/h7-9,16-17H,4,6H2,1-2H3
InChIKeyABBDGRFGBCGCSY-UHFFFAOYSA-N
XLogP1.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-hydroxypropan-2-yl]-4-methylbenzenesulfonamide
CID 11085574
N-(2-hydroxy-1-methyl-ethyl)-4-methyl-benzenesulfonamide
CID 21593365
4-fluoro-N-(2-hydroxyethyl)-3-methylbenzenesulfonamide
CID 24319583
4-cyano-2,6-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 75444382
N-(2,2-difluoro-3-hydroxypropyl)-2-fluoro-6-methylbenzenesulfonamide
CID 136532536
N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 24765545
4-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765550
3-methyl-N-[4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]benzenesulfonamide
CID 24765551
4-Fluoro-3-methyl-N-(3,3,3-trifluoro-1-hydroxymethyl-2-trifluoromethyl-propyl)-benzenesulfonamide
CID 24765744
2,4,6-trimethyl-N-(2,2,2-trifluoro-1-hydroxymethylethyl)benzenesulfonamide
CID 57474035
4-methyl-N-[(2S,3S)-4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 57724044
N-(4,4,4-trifluoro-1-hydroxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 91518710

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide (CID 60824878) is 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1c(F)cc(F)cc1C#CCCO.
What is the InChIKey of 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is ABBDGRFGBCGCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c1-9(2)16-20(18,19)13-10(5-3-4-6-17)7-11(14)8-12(13)15/h7-9,16-17H,4,6H2,1-2H3.
What are the key properties of 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide?
2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 303.33 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 2,4-difluoro-6-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60824878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).