3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C13H14F3NO3S — CID 115521833

IUPAC3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cccc(C#CCO)c1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)7-3-8-17-21(19,20)12-6-1-4-11(10-12)5-2-9-18/h1,4,6,10,17-18H,3,7-9H2
InChIKeyFFZXZCDSGPKJAT-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.65
Rot. Bonds5

About 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 115521833) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID115521833
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cccc(C#CCO)c1
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)7-3-8-17-21(19,20)12-6-1-4-11(10-12)5-2-9-18/h1,4,6,10,17-18H,3,7-9H2
InChIKeyFFZXZCDSGPKJAT-UHFFFAOYSA-N
XLogP1.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]ethylurea
CID 83115510
3-(4,4,4-trifluorobutylsulfamoyl)benzenesulfonyl fluoride
CID 114958442
N-(2,3-dimethylbutyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 64598282
N-[3-(dimethylamino)propyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60823071
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 63228015
3-(4-hydroxybut-1-ynyl)-N-(3-methoxypropyl)benzenesulfonamide
CID 60843908
3-(3-hydroxyprop-1-ynyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60823010
N-(4-fluorophenyl)-3-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 60823219
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
3-[3-(4,4,4-trifluorobutoxy)phenyl]prop-2-yn-1-ol
CID 113327190
N-[2-(dimethylamino)ethyl]-3-(4-hydroxybut-1-ynyl)benzenesulfonamide
CID 60822722
3-(3-hydroxyprop-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 64526145

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 115521833) is 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is O=S(=O)(NCCCC(F)(F)F)c1cccc(C#CCO)c1.
What is the InChIKey of 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is FFZXZCDSGPKJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)7-3-8-17-21(19,20)12-6-1-4-11(10-12)5-2-9-18/h1,4,6,10,17-18H,3,7-9H2.
What are the key properties of 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 321.32 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyprop-1-ynyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 115521833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).